trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[4-(diethylamino)-4-oxobutyl]cyclohexane-1-carboxamide

C22H31ClN4O2 — CID 97260350

IUPACtrans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[4-(diethylamino)-4-oxobutyl]cyclohexane-1-carboxamide
SMILESCCN(CC)C(=O)CCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C22H31ClN4O2/c1-3-27(4-2)20(28)10-7-13-24-22(29)17-9-6-5-8-16(17)21-25-18-12-11-15(23)14-19(18)26-21/h11-12,14,16-17H,3-10,13H2,1-2H3,(H,24,29)(H,25,26)/t16-,17-/m1/s1
InChIKeyZBTRSKHNCIBAKT-IAGOWNOFSA-N
MW418.97 g/mol
LogP4.25
Rot. Bonds8

About trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[4-(diethylamino)-4-oxobutyl]cyclohexane-1-carboxamide

trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[4-(diethylamino)-4-oxobutyl]cyclohexane-1-carboxamide (PubChem CID 97260350) has the molecular formula C22H31ClN4O2 and a molecular weight of 418.97 g/mol. Its IUPAC name is trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[4-(diethylamino)-4-oxobutyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[4-(diethylamino)-4-oxobutyl]cyclohexane-1-carboxamide
PubChem CID97260350
Molecular FormulaC22H31ClN4O2
Molecular Weight418.97 g/mol
Exact Mass418.21
IUPAC Nametrans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[4-(diethylamino)-4-oxobutyl]cyclohexane-1-carboxamide
SMILESCCN(CC)C(=O)CCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C22H31ClN4O2/c1-3-27(4-2)20(28)10-7-13-24-22(29)17-9-6-5-8-16(17)21-25-18-12-11-15(23)14-19(18)26-21/h11-12,14,16-17H,3-10,13H2,1-2H3,(H,24,29)(H,25,26)/t16-,17-/m1/s1
InChIKeyZBTRSKHNCIBAKT-IAGOWNOFSA-N
XLogP4.25
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]cyclohexane-1-carboxamide
CID 75401240
2-(6-chloro-1H-benzimidazol-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylcyclohexane-1-carboxamide
CID 75451097
cis-(1R,2S)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]cyclohexane-1-carboxamide
CID 97260101
trans-(1R,2R)-N-[3-(carbamoylamino)phenyl]-2-(6-chloro-1H-benzimidazol-2-yl)cyclohexane-1-carboxamide
CID 97260038
trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carboxamide
CID 97260370
ethyl 2-(6-chloro-1H-benzimidazol-2-yl)cyclopropane-1-carboxylate
CID 135377555
2-(6-methyl-1H-benzimidazol-2-yl)cyclohexane-1-carboxylic acid
CID 43379455
6-chloro-2-(2-methylcyclopropyl)-1H-benzimidazole
CID 60648934
N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]azetidine-2-carboxamide;dihydrochloride
CID 154909809
2-(6-fluoro-1H-benzimidazol-2-yl)cyclohexane-1-carboxylic acid
CID 60785476
N-[4-(diethylamino)-4-oxobutyl]piperidine-4-carboxamide
CID 119291998
(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 92876600

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[4-(diethylamino)-4-oxobutyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[4-(diethylamino)-4-oxobutyl]cyclohexane-1-carboxamide (CID 97260350) is trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[4-(diethylamino)-4-oxobutyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[4-(diethylamino)-4-oxobutyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[4-(diethylamino)-4-oxobutyl]cyclohexane-1-carboxamide is CCN(CC)C(=O)CCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[4-(diethylamino)-4-oxobutyl]cyclohexane-1-carboxamide?
The InChIKey is ZBTRSKHNCIBAKT-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H31ClN4O2/c1-3-27(4-2)20(28)10-7-13-24-22(29)17-9-6-5-8-16(17)21-25-18-12-11-15(23)14-19(18)26-21/h11-12,14,16-17H,3-10,13H2,1-2H3,(H,24,29)(H,25,26)/t16-,17-/m1/s1.
What are the key properties of trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[4-(diethylamino)-4-oxobutyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[4-(diethylamino)-4-oxobutyl]cyclohexane-1-carboxamide has a molecular weight of 418.97 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[4-(diethylamino)-4-oxobutyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 97260350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).