N-[(3-chlorophenyl)methyl]-N-[[(1R,5S)-3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methylimidazole-4-carboxamide

C20H25ClN4O — CID 45270377

IUPACN-[(3-chlorophenyl)methyl]-N-[[(1R,5S)-3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methylimidazole-4-carboxamide
SMILESCCN1C[C@@H]2C(CN(Cc3cccc(Cl)c3)C(=O)c3cn(C)cn3)[C@@H]2C1
InChIInChI=1S/C20H25ClN4O/c1-3-24-9-16-17(10-24)18(16)11-25(8-14-5-4-6-15(21)7-14)20(26)19-12-23(2)13-22-19/h4-7,12-13,16-18H,3,8-11H2,1-2H3/t16-,17+,18?
InChIKeyIVZJROIOJSZARI-JWTNVVGKSA-N
MW372.90 g/mol
LogP2.91
Rot. Bonds6

About N-[(3-chlorophenyl)methyl]-N-[[(1R,5S)-3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methylimidazole-4-carboxamide

N-[(3-chlorophenyl)methyl]-N-[[(1R,5S)-3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methylimidazole-4-carboxamide (PubChem CID 45270377) has the molecular formula C20H25ClN4O and a molecular weight of 372.90 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-[[(1R,5S)-3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-N-[[(1R,5S)-3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methylimidazole-4-carboxamide
PubChem CID45270377
Molecular FormulaC20H25ClN4O
Molecular Weight372.90 g/mol
Exact Mass372.17
IUPAC NameN-[(3-chlorophenyl)methyl]-N-[[(1R,5S)-3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methylimidazole-4-carboxamide
SMILESCCN1C[C@@H]2C(CN(Cc3cccc(Cl)c3)C(=O)c3cn(C)cn3)[C@@H]2C1
InChIInChI=1S/C20H25ClN4O/c1-3-24-9-16-17(10-24)18(16)11-25(8-14-5-4-6-15(21)7-14)20(26)19-12-23(2)13-22-19/h4-7,12-13,16-18H,3,8-11H2,1-2H3/t16-,17+,18?
InChIKeyIVZJROIOJSZARI-JWTNVVGKSA-N
XLogP2.91
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N-[[(1R,5S)-3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-N-[[(1R,5S)-3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methylimidazole-4-carboxamide (CID 45270377) is N-[(3-chlorophenyl)methyl]-N-[[(1R,5S)-3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-[[(1R,5S)-3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-[[(1R,5S)-3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methylimidazole-4-carboxamide is CCN1C[C@@H]2C(CN(Cc3cccc(Cl)c3)C(=O)c3cn(C)cn3)[C@@H]2C1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-[[(1R,5S)-3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methylimidazole-4-carboxamide?
The InChIKey is IVZJROIOJSZARI-JWTNVVGKSA-N. The full InChI is InChI=1S/C20H25ClN4O/c1-3-24-9-16-17(10-24)18(16)11-25(8-14-5-4-6-15(21)7-14)20(26)19-12-23(2)13-22-19/h4-7,12-13,16-18H,3,8-11H2,1-2H3/t16-,17+,18?.
What are the key properties of N-[(3-chlorophenyl)methyl]-N-[[(1R,5S)-3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methylimidazole-4-carboxamide?
N-[(3-chlorophenyl)methyl]-N-[[(1R,5S)-3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methylimidazole-4-carboxamide has a molecular weight of 372.90 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-N-[[(1R,5S)-3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 45270377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).