(3S)-N-(2,5-dichlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide

C22H24Cl2N4O — CID 124830402

IUPAC(3S)-N-(2,5-dichlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
SMILESCCn1c(CN2CCC[C@H](C(=O)Nc3cc(Cl)ccc3Cl)C2)nc2ccccc21
InChIInChI=1S/C22H24Cl2N4O/c1-2-28-20-8-4-3-7-18(20)25-21(28)14-27-11-5-6-15(13-27)22(29)26-19-12-16(23)9-10-17(19)24/h3-4,7-10,12,15H,2,5-6,11,13-14H2,1H3,(H,26,29)/t15-/m0/s1
InChIKeyADPYGEMBCFJDMD-HNNXBMFYSA-N
MW431.37 g/mol
LogP5.21
Rot. Bonds5

About (3S)-N-(2,5-dichlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide

(3S)-N-(2,5-dichlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide (PubChem CID 124830402) has the molecular formula C22H24Cl2N4O and a molecular weight of 431.37 g/mol. Its IUPAC name is (3S)-N-(2,5-dichlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2,5-dichlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
PubChem CID124830402
Molecular FormulaC22H24Cl2N4O
Molecular Weight431.37 g/mol
Exact Mass430.13
IUPAC Name(3S)-N-(2,5-dichlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
SMILESCCn1c(CN2CCC[C@H](C(=O)Nc3cc(Cl)ccc3Cl)C2)nc2ccccc21
InChIInChI=1S/C22H24Cl2N4O/c1-2-28-20-8-4-3-7-18(20)25-21(28)14-27-11-5-6-15(13-27)22(29)26-19-12-16(23)9-10-17(19)24/h3-4,7-10,12,15H,2,5-6,11,13-14H2,1H3,(H,26,29)/t15-/m0/s1
InChIKeyADPYGEMBCFJDMD-HNNXBMFYSA-N
XLogP5.21
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.37
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(4-chlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 124831312
(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]-N-phenylpiperidine-3-carboxamide
CID 124831148
(3-chlorophenyl)-[1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 45232932
(3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 124835412
[4-(2,5-dichlorophenyl)piperazin-1-yl]-[(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124830810
(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
(3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 124818397
(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 124818396
(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 124831271
(3R)-1-[(2-chlorophenyl)methyl]-N-(2,5-dichlorophenyl)piperidine-3-carboxamide
CID 93490992
[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124830643

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,5-dichlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(2,5-dichlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide (CID 124830402) is (3S)-N-(2,5-dichlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2,5-dichlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2,5-dichlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide is CCn1c(CN2CCC[C@H](C(=O)Nc3cc(Cl)ccc3Cl)C2)nc2ccccc21.
What is the InChIKey of (3S)-N-(2,5-dichlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide?
The InChIKey is ADPYGEMBCFJDMD-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O/c1-2-28-20-8-4-3-7-18(20)25-21(28)14-27-11-5-6-15(13-27)22(29)26-19-12-16(23)9-10-17(19)24/h3-4,7-10,12,15H,2,5-6,11,13-14H2,1H3,(H,26,29)/t15-/m0/s1.
What are the key properties of (3S)-N-(2,5-dichlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide?
(3S)-N-(2,5-dichlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide has a molecular weight of 431.37 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,5-dichlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 124830402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).