2-chloro-4-isocyanato-1-methylbenzene;N-(3-chloro-4-methylphenyl)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carboxamide;methane;1-(3-methoxypropyl)-2-piperidin-3-ylbenzimidazole

C50H66Cl2N8O4 — CID 162110893

IUPAC2-chloro-4-isocyanato-1-methylbenzene;N-(3-chloro-4-methylphenyl)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carboxamide;methane;1-(3-methoxypropyl)-2-piperidin-3-ylbenzimidazole
SMILESC.C.COCCCn1c(C2CCCN(C(=O)Nc3ccc(C)c(Cl)c3)C2)nc2ccccc21.COCCCn1c(C2CCCNC2)nc2ccccc21.Cc1ccc(N=C=O)cc1Cl
InChIInChI=1S/C24H29ClN4O2.C16H23N3O.C8H6ClNO.2CH4/c1-17-10-11-19(15-20(17)25)26-24(30)28-12-5-7-18(16-28)23-27-21-8-3-4-9-22(21)29(23)13-6-14-31-2;1-20-11-5-10-19-15-8-3-2-7-14(15)18-16(19)13-6-4-9-17-12-13;1-6-2-3-7(10-5-11)4-8(6)9;;/h3-4,8-11,15,18H,5-7,12-14,16H2,1-2H3,(H,26,30);2-3,7-8,13,17H,4-6,9-12H2,1H3;2-4H,1H3;2*1H4
InChIKeyZGDFWYKGAUGQJR-UHFFFAOYSA-N
MW914.04 g/mol
LogP11.87
Rot. Bonds12

About 2-chloro-4-isocyanato-1-methylbenzene;N-(3-chloro-4-methylphenyl)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carboxamide;methane;1-(3-methoxypropyl)-2-piperidin-3-ylbenzimidazole

2-chloro-4-isocyanato-1-methylbenzene;N-(3-chloro-4-methylphenyl)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carboxamide;methane;1-(3-methoxypropyl)-2-piperidin-3-ylbenzimidazole (PubChem CID 162110893) has the molecular formula C50H66Cl2N8O4 and a molecular weight of 914.04 g/mol. Its IUPAC name is 2-chloro-4-isocyanato-1-methylbenzene;N-(3-chloro-4-methylphenyl)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carboxamide;methane;1-(3-methoxypropyl)-2-piperidin-3-ylbenzimidazole.

Molecular Properties

Compound Name2-chloro-4-isocyanato-1-methylbenzene;N-(3-chloro-4-methylphenyl)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carboxamide;methane;1-(3-methoxypropyl)-2-piperidin-3-ylbenzimidazole
PubChem CID162110893
Molecular FormulaC50H66Cl2N8O4
Molecular Weight914.04 g/mol
Exact Mass912.46
IUPAC Name2-chloro-4-isocyanato-1-methylbenzene;N-(3-chloro-4-methylphenyl)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carboxamide;methane;1-(3-methoxypropyl)-2-piperidin-3-ylbenzimidazole
SMILESC.C.COCCCn1c(C2CCCN(C(=O)Nc3ccc(C)c(Cl)c3)C2)nc2ccccc21.COCCCn1c(C2CCCNC2)nc2ccccc21.Cc1ccc(N=C=O)cc1Cl
InChIInChI=1S/C24H29ClN4O2.C16H23N3O.C8H6ClNO.2CH4/c1-17-10-11-19(15-20(17)25)26-24(30)28-12-5-7-18(16-28)23-27-21-8-3-4-9-22(21)29(23)13-6-14-31-2;1-20-11-5-10-19-15-8-3-2-7-14(15)18-16(19)13-6-4-9-17-12-13;1-6-2-3-7(10-5-11)4-8(6)9;;/h3-4,8-11,15,18H,5-7,12-14,16H2,1-2H3,(H,26,30);2-3,7-8,13,17H,4-6,9-12H2,1H3;2-4H,1H3;2*1H4
InChIKeyZGDFWYKGAUGQJR-UHFFFAOYSA-N
XLogP11.87
TPSA127.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.04
LogP ≤ 511.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[1-[(3-chloro-4-methylphenyl)carbamoyl]-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-2-yl]-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carboxamide
CID 66786733
1-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(3,4-dichlorophenyl)urea
CID 66785238
(3S,4R)-3-amino-N-(4-chlorophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carboxamide
CID 56933354
(3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]-N-phenylpyrrolidine-1-carboxamide
CID 66784957
(3R)-3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 56933122
3,4-diamino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
CID 66786110
1-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(2-chlorophenyl)urea
CID 56933315
3-(3-methoxypropyl)-2-[(3R)-piperidin-3-yl]imidazo[4,5-c]pyridine
CID 66785612
1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 66786488
(2-chlorophenyl) (3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 66785483
methyl N-[4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]phenyl]carbamate
CID 66785969
N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2,6-dichlorobenzenesulfonamide
CID 66784265

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-isocyanato-1-methylbenzene;N-(3-chloro-4-methylphenyl)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carboxamide;methane;1-(3-methoxypropyl)-2-piperidin-3-ylbenzimidazole?
The IUPAC name of 2-chloro-4-isocyanato-1-methylbenzene;N-(3-chloro-4-methylphenyl)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carboxamide;methane;1-(3-methoxypropyl)-2-piperidin-3-ylbenzimidazole (CID 162110893) is 2-chloro-4-isocyanato-1-methylbenzene;N-(3-chloro-4-methylphenyl)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carboxamide;methane;1-(3-methoxypropyl)-2-piperidin-3-ylbenzimidazole.
What is the SMILES notation for 2-chloro-4-isocyanato-1-methylbenzene;N-(3-chloro-4-methylphenyl)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carboxamide;methane;1-(3-methoxypropyl)-2-piperidin-3-ylbenzimidazole?
The canonical SMILES for 2-chloro-4-isocyanato-1-methylbenzene;N-(3-chloro-4-methylphenyl)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carboxamide;methane;1-(3-methoxypropyl)-2-piperidin-3-ylbenzimidazole is C.C.COCCCn1c(C2CCCN(C(=O)Nc3ccc(C)c(Cl)c3)C2)nc2ccccc21.COCCCn1c(C2CCCNC2)nc2ccccc21.Cc1ccc(N=C=O)cc1Cl.
What is the InChIKey of 2-chloro-4-isocyanato-1-methylbenzene;N-(3-chloro-4-methylphenyl)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carboxamide;methane;1-(3-methoxypropyl)-2-piperidin-3-ylbenzimidazole?
The InChIKey is ZGDFWYKGAUGQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O2.C16H23N3O.C8H6ClNO.2CH4/c1-17-10-11-19(15-20(17)25)26-24(30)28-12-5-7-18(16-28)23-27-21-8-3-4-9-22(21)29(23)13-6-14-31-2;1-20-11-5-10-19-15-8-3-2-7-14(15)18-16(19)13-6-4-9-17-12-13;1-6-2-3-7(10-5-11)4-8(6)9;;/h3-4,8-11,15,18H,5-7,12-14,16H2,1-2H3,(H,26,30);2-3,7-8,13,17H,4-6,9-12H2,1H3;2-4H,1H3;2*1H4.
What are the key properties of 2-chloro-4-isocyanato-1-methylbenzene;N-(3-chloro-4-methylphenyl)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carboxamide;methane;1-(3-methoxypropyl)-2-piperidin-3-ylbenzimidazole?
2-chloro-4-isocyanato-1-methylbenzene;N-(3-chloro-4-methylphenyl)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carboxamide;methane;1-(3-methoxypropyl)-2-piperidin-3-ylbenzimidazole has a molecular weight of 914.04 g/mol, XLogP of 11.87, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-isocyanato-1-methylbenzene;N-(3-chloro-4-methylphenyl)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carboxamide;methane;1-(3-methoxypropyl)-2-piperidin-3-ylbenzimidazole is sourced from PubChem (CID 162110893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).