3-(3-methoxypropyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-4-carboxylic acid

C22H31N3O5 — CID 123173642

IUPAC3-(3-methoxypropyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-4-carboxylic acid
SMILESCOCCCn1c(C2CCCN(C(=O)OC(C)(C)C)C2)nc2cccc(C(=O)O)c21
InChIInChI=1S/C22H31N3O5/c1-22(2,3)30-21(28)24-11-6-8-15(14-24)19-23-17-10-5-9-16(20(26)27)18(17)25(19)12-7-13-29-4/h5,9-10,15H,6-8,11-14H2,1-4H3,(H,26,27)
InChIKeyHPSBKASEICWDAM-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.89
Rot. Bonds6

About 3-(3-methoxypropyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-4-carboxylic acid

3-(3-methoxypropyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-4-carboxylic acid (PubChem CID 123173642) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-methoxypropyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-4-carboxylic acid
PubChem CID123173642
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Name3-(3-methoxypropyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-4-carboxylic acid
SMILESCOCCCn1c(C2CCCN(C(=O)OC(C)(C)C)C2)nc2cccc(C(=O)O)c21
InChIInChI=1S/C22H31N3O5/c1-22(2,3)30-21(28)24-11-6-8-15(14-24)19-23-17-10-5-9-16(20(26)27)18(17)25(19)12-7-13-29-4/h5,9-10,15H,6-8,11-14H2,1-4H3,(H,26,27)
InChIKeyHPSBKASEICWDAM-UHFFFAOYSA-N
XLogP3.89
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
CID 66791528
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
tert-butyl N-[(2S)-2-(9H-fluoren-9-ylamino)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]carbamate
CID 123430768
(3R)-3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 56933122
tert-butyl N-[1-(4-chlorophenyl)-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
CID 77191030
(3S)-3-amino-4-methoxy-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;tert-butyl N-[(2S)-1-hydroxy-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
CID 157189844
3,4-diamino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
CID 66786110
(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
tert-butyl 3-[2-(3-methoxypropyl)benzimidazol-1-yl]piperidine-1-carboxylate
CID 66785841
N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]cyclopentanecarboxamide
CID 66786325
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl N-[(2R)-1-[4-[4-[(2-hydroxyacetyl)amino]phenyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
CID 66792366

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-4-carboxylic acid?
The IUPAC name of 3-(3-methoxypropyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-4-carboxylic acid (CID 123173642) is 3-(3-methoxypropyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(3-methoxypropyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-(3-methoxypropyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-4-carboxylic acid is COCCCn1c(C2CCCN(C(=O)OC(C)(C)C)C2)nc2cccc(C(=O)O)c21.
What is the InChIKey of 3-(3-methoxypropyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-4-carboxylic acid?
The InChIKey is HPSBKASEICWDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-22(2,3)30-21(28)24-11-6-8-15(14-24)19-23-17-10-5-9-16(20(26)27)18(17)25(19)12-7-13-29-4/h5,9-10,15H,6-8,11-14H2,1-4H3,(H,26,27).
What are the key properties of 3-(3-methoxypropyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-4-carboxylic acid?
3-(3-methoxypropyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-4-carboxylic acid has a molecular weight of 417.51 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 123173642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).