N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N,1-dimethylimidazole-4-carboxamide

C15H16ClN5O — CID 164640662

IUPACN-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N,1-dimethylimidazole-4-carboxamide
SMILESC[C@@H](c1nc2ccc(Cl)cc2[nH]1)N(C)C(=O)c1cn(C)cn1
InChIInChI=1S/C15H16ClN5O/c1-9(21(3)15(22)13-7-20(2)8-17-13)14-18-11-5-4-10(16)6-12(11)19-14/h4-9H,1-3H3,(H,18,19)/t9-/m0/s1
InChIKeyLAGKJHCZVZWFOJ-VIFPVBQESA-N
MW317.78 g/mol
LogP2.78
Rot. Bonds3

About N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N,1-dimethylimidazole-4-carboxamide

N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N,1-dimethylimidazole-4-carboxamide (PubChem CID 164640662) has the molecular formula C15H16ClN5O and a molecular weight of 317.78 g/mol. Its IUPAC name is N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N,1-dimethylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N,1-dimethylimidazole-4-carboxamide
PubChem CID164640662
Molecular FormulaC15H16ClN5O
Molecular Weight317.78 g/mol
Exact Mass317.10
IUPAC NameN-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N,1-dimethylimidazole-4-carboxamide
SMILESC[C@@H](c1nc2ccc(Cl)cc2[nH]1)N(C)C(=O)c1cn(C)cn1
InChIInChI=1S/C15H16ClN5O/c1-9(21(3)15(22)13-7-20(2)8-17-13)14-18-11-5-4-10(16)6-12(11)19-14/h4-9H,1-3H3,(H,18,19)/t9-/m0/s1
InChIKeyLAGKJHCZVZWFOJ-VIFPVBQESA-N
XLogP2.78
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide
CID 146094480
N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N-methyl-1H-indazole-4-carboxamide
CID 146145810
2-(1-bromoethyl)-6-chloro-1H-benzimidazole
CID 82020457
3-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea
CID 97223423
3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl-methylamino]-1,1,1-trifluoropropan-2-ol
CID 122154209
(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethanamine;dihydrochloride
CID 66734805
3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
CID 75375789
1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropan-1-one
CID 158634585
(3S,4R)-5-(6-chloro-1H-benzimidazol-2-yl)-2,3,4,5-tetrahydroxypentanoic acid
CID 118153860
N-[[1-(6-chloroquinoxalin-2-yl)piperidin-4-yl]methyl]-N,1-dimethylimidazole-4-carboxamide
CID 172881971
1-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)methyl]ethanamine
CID 146138831
N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide
CID 146127384

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N,1-dimethylimidazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N,1-dimethylimidazole-4-carboxamide (CID 164640662) is N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N,1-dimethylimidazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N,1-dimethylimidazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N,1-dimethylimidazole-4-carboxamide is C[C@@H](c1nc2ccc(Cl)cc2[nH]1)N(C)C(=O)c1cn(C)cn1.
What is the InChIKey of N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N,1-dimethylimidazole-4-carboxamide?
The InChIKey is LAGKJHCZVZWFOJ-VIFPVBQESA-N. The full InChI is InChI=1S/C15H16ClN5O/c1-9(21(3)15(22)13-7-20(2)8-17-13)14-18-11-5-4-10(16)6-12(11)19-14/h4-9H,1-3H3,(H,18,19)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N,1-dimethylimidazole-4-carboxamide?
N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N,1-dimethylimidazole-4-carboxamide has a molecular weight of 317.78 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N,1-dimethylimidazole-4-carboxamide is sourced from PubChem (CID 164640662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).