(3S)-N-(4-chlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide

C22H25ClN4O — CID 124831312

IUPAC(3S)-N-(4-chlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
SMILESCCn1c(CN2CCC[C@H](C(=O)Nc3ccc(Cl)cc3)C2)nc2ccccc21
InChIInChI=1S/C22H25ClN4O/c1-2-27-20-8-4-3-7-19(20)25-21(27)15-26-13-5-6-16(14-26)22(28)24-18-11-9-17(23)10-12-18/h3-4,7-12,16H,2,5-6,13-15H2,1H3,(H,24,28)/t16-/m0/s1
InChIKeyPUXAXVLMAYZFCM-INIZCTEOSA-N
MW396.92 g/mol
LogP4.56
Rot. Bonds5

About (3S)-N-(4-chlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide

(3S)-N-(4-chlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide (PubChem CID 124831312) has the molecular formula C22H25ClN4O and a molecular weight of 396.92 g/mol. Its IUPAC name is (3S)-N-(4-chlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-chlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
PubChem CID124831312
Molecular FormulaC22H25ClN4O
Molecular Weight396.92 g/mol
Exact Mass396.17
IUPAC Name(3S)-N-(4-chlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
SMILESCCn1c(CN2CCC[C@H](C(=O)Nc3ccc(Cl)cc3)C2)nc2ccccc21
InChIInChI=1S/C22H25ClN4O/c1-2-27-20-8-4-3-7-19(20)25-21(27)15-26-13-5-6-16(14-26)22(28)24-18-11-9-17(23)10-12-18/h3-4,7-12,16H,2,5-6,13-15H2,1H3,(H,24,28)/t16-/m0/s1
InChIKeyPUXAXVLMAYZFCM-INIZCTEOSA-N
XLogP4.56
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]-N-phenylpiperidine-3-carboxamide
CID 124831148
(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]-N-(4-fluorophenyl)piperidine-3-carboxamide
CID 124831327
(3R)-N-(4-bromophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 124831109
(3S)-N-(2,5-dichlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 124830402
(3R)-N-(4-chlorophenyl)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 124820017
(3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 124835412
(3S)-N-(4-chlorophenyl)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124785999
(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 124831271
(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N-(4-methylphenyl)piperidine-3-carboxamide
CID 124805141
(3R)-1-[(1-methylbenzimidazol-2-yl)methyl]-N-phenylpiperidine-3-carboxamide
CID 124590860
(3R)-N-(3-chloro-4-fluorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124799324
(3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 124818397

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-chlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-chlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide (CID 124831312) is (3S)-N-(4-chlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-chlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-chlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide is CCn1c(CN2CCC[C@H](C(=O)Nc3ccc(Cl)cc3)C2)nc2ccccc21.
What is the InChIKey of (3S)-N-(4-chlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide?
The InChIKey is PUXAXVLMAYZFCM-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25ClN4O/c1-2-27-20-8-4-3-7-19(20)25-21(27)15-26-13-5-6-16(14-26)22(28)24-18-11-9-17(23)10-12-18/h3-4,7-12,16H,2,5-6,13-15H2,1H3,(H,24,28)/t16-/m0/s1.
What are the key properties of (3S)-N-(4-chlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide?
(3S)-N-(4-chlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide has a molecular weight of 396.92 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-chlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 124831312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).