[(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone

C18H24N4O — CID 100647026

IUPAC[(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone
SMILESC[C@@H]1CN(Cc2ccccc2)CCCN1C(=O)c1cncn1C
InChIInChI=1S/C18H24N4O/c1-15-12-21(13-16-7-4-3-5-8-16)9-6-10-22(15)18(23)17-11-19-14-20(17)2/h3-5,7-8,11,14-15H,6,9-10,12-13H2,1-2H3/t15-/m1/s1
InChIKeyJKJLUWWSYZGVRR-OAHLLOKOSA-N
MW312.42 g/mol
LogP2.16
Rot. Bonds3

About [(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone

[(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone (PubChem CID 100647026) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is [(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone.

Molecular Properties

Compound Name[(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone
PubChem CID100647026
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name[(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone
SMILESC[C@@H]1CN(Cc2ccccc2)CCCN1C(=O)c1cncn1C
InChIInChI=1S/C18H24N4O/c1-15-12-21(13-16-7-4-3-5-8-16)9-6-10-22(15)18(23)17-11-19-14-20(17)2/h3-5,7-8,11,14-15H,6,9-10,12-13H2,1-2H3/t15-/m1/s1
InChIKeyJKJLUWWSYZGVRR-OAHLLOKOSA-N
XLogP2.16
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 95635280
[(2S)-4-benzyl-2-methylpiperazin-1-yl]-phenylmethanone
CID 129363222
(4-benzyl-2-methyl-1,4-diazepan-1-yl)-[5-(hydroxymethyl)furan-3-yl]methanone
CID 126824447
(4-benzyl-2-methylpiperazin-1-yl)-phenylmethanone
CID 10708948
3-[(2R)-4-benzyl-2-methyl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
CID 95635367
(E)-1-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-pyridin-4-ylprop-2-en-1-one
CID 75407691
2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxo-N-phenylacetamide
CID 75467745
5-(4-benzyl-2-methyl-1,4-diazepane-1-carbonyl)thiophene-3-carboxamide
CID 136527442
4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-methyl-4-oxobutanenitrile
CID 126826712
2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)acetic acid
CID 119137919
[2-(chloromethyl)pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone
CID 103512063
(3-methylimidazol-4-yl)-[4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 134705814

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone?
The IUPAC name of [(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone (CID 100647026) is [(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone.
What is the SMILES notation for [(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone?
The canonical SMILES for [(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone is C[C@@H]1CN(Cc2ccccc2)CCCN1C(=O)c1cncn1C.
What is the InChIKey of [(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone?
The InChIKey is JKJLUWWSYZGVRR-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H24N4O/c1-15-12-21(13-16-7-4-3-5-8-16)9-6-10-22(15)18(23)17-11-19-14-20(17)2/h3-5,7-8,11,14-15H,6,9-10,12-13H2,1-2H3/t15-/m1/s1.
What are the key properties of [(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone?
[(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone has a molecular weight of 312.42 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone is sourced from PubChem (CID 100647026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).