(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide

C24H30N4O3 — CID 92876835

IUPAC(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@H]2CCCN(c3nc4ccc(C)cc4[nH]3)C2)cc1OC
InChIInChI=1S/C24H30N4O3/c1-16-6-8-19-20(13-16)27-24(26-19)28-12-4-5-18(15-28)23(29)25-11-10-17-7-9-21(30-2)22(14-17)31-3/h6-9,13-14,18H,4-5,10-12,15H2,1-3H3,(H,25,29)(H,26,27)/t18-/m0/s1
InChIKeyZMBWUCGMVRPBDT-SFHVURJKSA-N
MW422.53 g/mol
LogP3.46
Rot. Bonds7

About (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide

(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide (PubChem CID 92876835) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide
PubChem CID92876835
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@H]2CCCN(c3nc4ccc(C)cc4[nH]3)C2)cc1OC
InChIInChI=1S/C24H30N4O3/c1-16-6-8-19-20(13-16)27-24(26-19)28-12-4-5-18(15-28)23(29)25-11-10-17-7-9-21(30-2)22(14-17)31-3/h6-9,13-14,18H,4-5,10-12,15H2,1-3H3,(H,25,29)(H,26,27)/t18-/m0/s1
InChIKeyZMBWUCGMVRPBDT-SFHVURJKSA-N
XLogP3.46
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 92876577
(3R)-1-(6-bromo-1H-benzimidazol-2-yl)-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 92876520
(3R)-N-[(2,5-dimethoxyphenyl)methyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide
CID 92876918
(3S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide
CID 92876919
(3R)-N-[(2-methoxyphenyl)methyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide
CID 92876862
(3S)-1-(6-methyl-1H-benzimidazol-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 92876841
(3S)-1-(6-methyl-1H-benzimidazol-2-yl)-N-[2-(5-methyl-1H-indol-3-yl)ethyl]piperidine-3-carboxamide
CID 92876891
(3R)-1-(6-methyl-1H-benzimidazol-2-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
CID 92876876
1-(1H-benzimidazol-2-yl)-N-[2-(3,5-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 140931154
(3S)-1-(6-methyl-1H-benzimidazol-2-yl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide
CID 92876925
(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide
CID 92876664
1-(6-bromo-1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-3-carboxamide
CID 46359098

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide (CID 92876835) is (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide is COc1ccc(CCNC(=O)[C@H]2CCCN(c3nc4ccc(C)cc4[nH]3)C2)cc1OC.
What is the InChIKey of (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide?
The InChIKey is ZMBWUCGMVRPBDT-SFHVURJKSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-16-6-8-19-20(13-16)27-24(26-19)28-12-4-5-18(15-28)23(29)25-11-10-17-7-9-21(30-2)22(14-17)31-3/h6-9,13-14,18H,4-5,10-12,15H2,1-3H3,(H,25,29)(H,26,27)/t18-/m0/s1.
What are the key properties of (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide?
(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 92876835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).