(2S)-N-[(1-benzylimidazol-2-yl)methyl]-N,1-dimethylazepane-2-carboxamide

C20H28N4O — CID 97195532

IUPAC(2S)-N-[(1-benzylimidazol-2-yl)methyl]-N,1-dimethylazepane-2-carboxamide
SMILESCN(Cc1nccn1Cc1ccccc1)C(=O)[C@@H]1CCCCCN1C
InChIInChI=1S/C20H28N4O/c1-22-13-8-4-7-11-18(22)20(25)23(2)16-19-21-12-14-24(19)15-17-9-5-3-6-10-17/h3,5-6,9-10,12,14,18H,4,7-8,11,13,15-16H2,1-2H3/t18-/m0/s1
InChIKeyFRZQUVKWRDTGLP-SFHVURJKSA-N
MW340.47 g/mol
LogP2.76
Rot. Bonds5

About (2S)-N-[(1-benzylimidazol-2-yl)methyl]-N,1-dimethylazepane-2-carboxamide

(2S)-N-[(1-benzylimidazol-2-yl)methyl]-N,1-dimethylazepane-2-carboxamide (PubChem CID 97195532) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is (2S)-N-[(1-benzylimidazol-2-yl)methyl]-N,1-dimethylazepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1-benzylimidazol-2-yl)methyl]-N,1-dimethylazepane-2-carboxamide
PubChem CID97195532
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name(2S)-N-[(1-benzylimidazol-2-yl)methyl]-N,1-dimethylazepane-2-carboxamide
SMILESCN(Cc1nccn1Cc1ccccc1)C(=O)[C@@H]1CCCCCN1C
InChIInChI=1S/C20H28N4O/c1-22-13-8-4-7-11-18(22)20(25)23(2)16-19-21-12-14-24(19)15-17-9-5-3-6-10-17/h3,5-6,9-10,12,14,18H,4,7-8,11,13,15-16H2,1-2H3/t18-/m0/s1
InChIKeyFRZQUVKWRDTGLP-SFHVURJKSA-N
XLogP2.76
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-benzylimidazol-2-yl)methyl]-N-methyl-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 122566922
(1R,2S,4S)-N-[(1-benzylimidazol-2-yl)methyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98201282
(2S)-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N,1-dimethylazepane-2-carboxamide
CID 97135605
N-[(1-benzylimidazol-2-yl)methyl]-N-(cyclopropylmethyl)cyclopropanecarboxamide
CID 42818873
3-(1-benzylimidazol-2-yl)-2-methylpropanoic acid
CID 84704499
2-(1-benzylimidazol-2-yl)-N,N-dimethylacetamide
CID 54563123
N-[(1-benzylimidazol-2-yl)methyl]-N,1-dimethyl-6-oxopyridine-3-carboxamide
CID 50972163
N-[(1-benzylimidazol-2-yl)methyl]-2-(2,5-dioxoimidazolidin-4-yl)-N-methylacetamide
CID 77083818
[1-[(1-benzylimidazol-2-yl)methyl]piperidin-2-yl]methanol
CID 110898884
3-(1-benzylpiperidin-3-yl)-1-methyl-1-[(1-methylimidazol-2-yl)methyl]urea
CID 75515784
(2R)-1-benzyl-N-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)pyrrolidine-2-carboxamide
CID 125137031
1-[(1-ethylimidazol-2-yl)methyl]azocane-2-carboxylic acid
CID 114239952

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1-benzylimidazol-2-yl)methyl]-N,1-dimethylazepane-2-carboxamide?
The IUPAC name of (2S)-N-[(1-benzylimidazol-2-yl)methyl]-N,1-dimethylazepane-2-carboxamide (CID 97195532) is (2S)-N-[(1-benzylimidazol-2-yl)methyl]-N,1-dimethylazepane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1-benzylimidazol-2-yl)methyl]-N,1-dimethylazepane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1-benzylimidazol-2-yl)methyl]-N,1-dimethylazepane-2-carboxamide is CN(Cc1nccn1Cc1ccccc1)C(=O)[C@@H]1CCCCCN1C.
What is the InChIKey of (2S)-N-[(1-benzylimidazol-2-yl)methyl]-N,1-dimethylazepane-2-carboxamide?
The InChIKey is FRZQUVKWRDTGLP-SFHVURJKSA-N. The full InChI is InChI=1S/C20H28N4O/c1-22-13-8-4-7-11-18(22)20(25)23(2)16-19-21-12-14-24(19)15-17-9-5-3-6-10-17/h3,5-6,9-10,12,14,18H,4,7-8,11,13,15-16H2,1-2H3/t18-/m0/s1.
What are the key properties of (2S)-N-[(1-benzylimidazol-2-yl)methyl]-N,1-dimethylazepane-2-carboxamide?
(2S)-N-[(1-benzylimidazol-2-yl)methyl]-N,1-dimethylazepane-2-carboxamide has a molecular weight of 340.47 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1-benzylimidazol-2-yl)methyl]-N,1-dimethylazepane-2-carboxamide is sourced from PubChem (CID 97195532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).