1-bromo-3-methoxypropane;(3R)-1-[(3R)-3-(1-butyl-4-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one;(3R)-1-[(3R)-3-(1-butyl-7-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one;methane;(3R)-3-methyl-1-[(3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one

C99H130BrN9O4 — CID 159128926

IUPAC1-bromo-3-methoxypropane;(3R)-1-[(3R)-3-(1-butyl-4-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one;(3R)-1-[(3R)-3-(1-butyl-7-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one;methane;(3R)-3-methyl-1-[(3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one
SMILESC.C.C.CCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc4ccccc4c3)C2)nc2c(C)cccc21.CCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc4ccccc4c3)C2)nc2cccc(C)c21.COCCCBr.Cc1cccc2[nH]c([C@@H]3CCCN(C(=O)C[C@H](C)Cc4ccc5ccccc5c4)C3)nc12
InChIInChI=1S/2C32H39N3O.C28H31N3O.C4H9BrO.3CH4/c1-4-5-18-35-29-14-8-10-24(3)31(29)33-32(35)28-13-9-17-34(22-28)30(36)20-23(2)19-25-15-16-26-11-6-7-12-27(26)21-25;1-4-5-18-35-31-24(3)10-8-14-29(31)33-32(35)28-13-9-17-34(22-28)30(36)20-23(2)19-25-15-16-26-11-6-7-12-27(26)21-25;1-19(15-21-12-13-22-8-3-4-9-23(22)17-21)16-26(32)31-14-6-10-24(18-31)28-29-25-11-5-7-20(2)27(25)30-28;1-6-4-2-3-5;;;/h2*6-8,10-12,14-16,21,23,28H,4-5,9,13,17-20,22H2,1-3H3;3-5,7-9,11-13,17,19,24H,6,10,14-16,18H2,1-2H3,(H,29,30);2-4H2,1H3;3*1H4/t2*23-,28-;19-,24-;;;;/m111..../s1
InChIKeyKGQAWBHTBYBNHJ-VDBIMNJFSA-N
MW1590.09 g/mol
LogP23.87
Rot. Bonds24

About 1-bromo-3-methoxypropane;(3R)-1-[(3R)-3-(1-butyl-4-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one;(3R)-1-[(3R)-3-(1-butyl-7-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one;methane;(3R)-3-methyl-1-[(3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one

1-bromo-3-methoxypropane;(3R)-1-[(3R)-3-(1-butyl-4-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one;(3R)-1-[(3R)-3-(1-butyl-7-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one;methane;(3R)-3-methyl-1-[(3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one (PubChem CID 159128926) has the molecular formula C99H130BrN9O4 and a molecular weight of 1590.09 g/mol. Its IUPAC name is 1-bromo-3-methoxypropane;(3R)-1-[(3R)-3-(1-butyl-4-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one;(3R)-1-[(3R)-3-(1-butyl-7-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one;methane;(3R)-3-methyl-1-[(3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-bromo-3-methoxypropane;(3R)-1-[(3R)-3-(1-butyl-4-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one;(3R)-1-[(3R)-3-(1-butyl-7-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one;methane;(3R)-3-methyl-1-[(3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one
PubChem CID159128926
Molecular FormulaC99H130BrN9O4
Molecular Weight1590.09 g/mol
Exact Mass1587.94
IUPAC Name1-bromo-3-methoxypropane;(3R)-1-[(3R)-3-(1-butyl-4-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one;(3R)-1-[(3R)-3-(1-butyl-7-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one;methane;(3R)-3-methyl-1-[(3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one
SMILESC.C.C.CCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc4ccccc4c3)C2)nc2c(C)cccc21.CCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc4ccccc4c3)C2)nc2cccc(C)c21.COCCCBr.Cc1cccc2[nH]c([C@@H]3CCCN(C(=O)C[C@H](C)Cc4ccc5ccccc5c4)C3)nc12
InChIInChI=1S/2C32H39N3O.C28H31N3O.C4H9BrO.3CH4/c1-4-5-18-35-29-14-8-10-24(3)31(29)33-32(35)28-13-9-17-34(22-28)30(36)20-23(2)19-25-15-16-26-11-6-7-12-27(26)21-25;1-4-5-18-35-31-24(3)10-8-14-29(31)33-32(35)28-13-9-17-34(22-28)30(36)20-23(2)19-25-15-16-26-11-6-7-12-27(26)21-25;1-19(15-21-12-13-22-8-3-4-9-23(22)17-21)16-26(32)31-14-6-10-24(18-31)28-29-25-11-5-7-20(2)27(25)30-28;1-6-4-2-3-5;;;/h2*6-8,10-12,14-16,21,23,28H,4-5,9,13,17-20,22H2,1-3H3;3-5,7-9,11-13,17,19,24H,6,10,14-16,18H2,1-2H3,(H,29,30);2-4H2,1H3;3*1H4/t2*23-,28-;19-,24-;;;;/m111..../s1
InChIKeyKGQAWBHTBYBNHJ-VDBIMNJFSA-N
XLogP23.87
TPSA134.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001590.09
LogP ≤ 523.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-bromo-3-methoxypropane;(3R)-1-[(3R)-3-(1-butyl-4-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one;(3R)-1-[(3R)-3-(1-butyl-7-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one;methane;(3R)-3-methyl-1-[(3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one with MolForge

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Related Compounds

tert-butyl N-[4-[3-[1-(3-methoxypropyl)-7-methylbenzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate
CID 77191124
3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-5,6-dimethyl-1H-benzimidazol-2-one
CID 66791646
(3R)-3-amino-1-[(3R)-3-(1-butyl-5-methylbenzimidazol-2-yl)piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one;(3R)-1-[(3R)-3-(1-butyl-5-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one
CID 159342694
3-amino-1-[3-[7-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one
CID 66785016
(3R)-3-amino-1-[(3R)-3-[7-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one
CID 56933166
[(2R)-4-[(3R)-3-[4-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid
CID 66784437
(3R)-3-amino-1-[3-[1-(3-methoxypropyl)-6-propan-2-ylbenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one
CID 66791549
(3R)-3-amino-1-[3-[1-(3-methoxypropyl)-5-propan-2-ylbenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one
CID 66791841
(3R)-4-[4-(2-methoxyphenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 66791866
(3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one;(3R)-1-[(3R)-3-[1-(3-methoxypropyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one
CID 158943675
ethyl 2-fluoro-4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzoate;2-fluoro-4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzoic acid
CID 158554411
(3R)-3-amino-1-[3-[6-(hydroxymethyl)-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one
CID 66784278

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methoxypropane;(3R)-1-[(3R)-3-(1-butyl-4-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one;(3R)-1-[(3R)-3-(1-butyl-7-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one;methane;(3R)-3-methyl-1-[(3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one?
The IUPAC name of 1-bromo-3-methoxypropane;(3R)-1-[(3R)-3-(1-butyl-4-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one;(3R)-1-[(3R)-3-(1-butyl-7-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one;methane;(3R)-3-methyl-1-[(3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one (CID 159128926) is 1-bromo-3-methoxypropane;(3R)-1-[(3R)-3-(1-butyl-4-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one;(3R)-1-[(3R)-3-(1-butyl-7-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one;methane;(3R)-3-methyl-1-[(3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one.
What is the SMILES notation for 1-bromo-3-methoxypropane;(3R)-1-[(3R)-3-(1-butyl-4-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one;(3R)-1-[(3R)-3-(1-butyl-7-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one;methane;(3R)-3-methyl-1-[(3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one?
The canonical SMILES for 1-bromo-3-methoxypropane;(3R)-1-[(3R)-3-(1-butyl-4-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one;(3R)-1-[(3R)-3-(1-butyl-7-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one;methane;(3R)-3-methyl-1-[(3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one is C.C.C.CCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc4ccccc4c3)C2)nc2c(C)cccc21.CCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc4ccccc4c3)C2)nc2cccc(C)c21.COCCCBr.Cc1cccc2[nH]c([C@@H]3CCCN(C(=O)C[C@H](C)Cc4ccc5ccccc5c4)C3)nc12.
What is the InChIKey of 1-bromo-3-methoxypropane;(3R)-1-[(3R)-3-(1-butyl-4-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one;(3R)-1-[(3R)-3-(1-butyl-7-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one;methane;(3R)-3-methyl-1-[(3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one?
The InChIKey is KGQAWBHTBYBNHJ-VDBIMNJFSA-N. The full InChI is InChI=1S/2C32H39N3O.C28H31N3O.C4H9BrO.3CH4/c1-4-5-18-35-29-14-8-10-24(3)31(29)33-32(35)28-13-9-17-34(22-28)30(36)20-23(2)19-25-15-16-26-11-6-7-12-27(26)21-25;1-4-5-18-35-31-24(3)10-8-14-29(31)33-32(35)28-13-9-17-34(22-28)30(36)20-23(2)19-25-15-16-26-11-6-7-12-27(26)21-25;1-19(15-21-12-13-22-8-3-4-9-23(22)17-21)16-26(32)31-14-6-10-24(18-31)28-29-25-11-5-7-20(2)27(25)30-28;1-6-4-2-3-5;;;/h2*6-8,10-12,14-16,21,23,28H,4-5,9,13,17-20,22H2,1-3H3;3-5,7-9,11-13,17,19,24H,6,10,14-16,18H2,1-2H3,(H,29,30);2-4H2,1H3;3*1H4/t2*23-,28-;19-,24-;;;;/m111..../s1.
What are the key properties of 1-bromo-3-methoxypropane;(3R)-1-[(3R)-3-(1-butyl-4-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one;(3R)-1-[(3R)-3-(1-butyl-7-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one;methane;(3R)-3-methyl-1-[(3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one?
1-bromo-3-methoxypropane;(3R)-1-[(3R)-3-(1-butyl-4-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one;(3R)-1-[(3R)-3-(1-butyl-7-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one;methane;(3R)-3-methyl-1-[(3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one has a molecular weight of 1590.09 g/mol, XLogP of 23.87, 24 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methoxypropane;(3R)-1-[(3R)-3-(1-butyl-4-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one;(3R)-1-[(3R)-3-(1-butyl-7-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one;methane;(3R)-3-methyl-1-[(3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one is sourced from PubChem (CID 159128926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).