1-benzyl-7-methyl-3-propyl-1,4-diazepane

C16H26N2 — CID 64869815

IUPAC1-benzyl-7-methyl-3-propyl-1,4-diazepane
SMILESCCCC1CN(Cc2ccccc2)C(C)CCN1
InChIInChI=1S/C16H26N2/c1-3-7-16-13-18(14(2)10-11-17-16)12-15-8-5-4-6-9-15/h4-6,8-9,14,16-17H,3,7,10-13H2,1-2H3
InChIKeyVRKXFBYWNVPCTL-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.04
Rot. Bonds4

About 1-benzyl-7-methyl-3-propyl-1,4-diazepane

1-benzyl-7-methyl-3-propyl-1,4-diazepane (PubChem CID 64869815) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 1-benzyl-7-methyl-3-propyl-1,4-diazepane.

Molecular Properties

Compound Name1-benzyl-7-methyl-3-propyl-1,4-diazepane
PubChem CID64869815
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name1-benzyl-7-methyl-3-propyl-1,4-diazepane
SMILESCCCC1CN(Cc2ccccc2)C(C)CCN1
InChIInChI=1S/C16H26N2/c1-3-7-16-13-18(14(2)10-11-17-16)12-15-8-5-4-6-9-15/h4-6,8-9,14,16-17H,3,7,10-13H2,1-2H3
InChIKeyVRKXFBYWNVPCTL-UHFFFAOYSA-N
XLogP3.04
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-benzyl-7-methyl-3-propyl-1,4-diazepane 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

1-[(2,6-difluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane
CID 114934653
7-methyl-3-propyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
CID 64870012
1-[(3-bromo-4-fluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane
CID 64869413
1-benzyl-2-cyclopropyl-5-propylpiperazine
CID 64839373
3-ethyl-7-methyl-1-[(4-methylphenyl)methyl]-1,4-diazepane
CID 64869255
1-[(5-fluoro-2-methylphenyl)methyl]-7-methyl-3-propyl-1,4-diazepane
CID 105375765
1-benzyl-2,5-dimethylpiperidine
CID 73200484
1-butyl-7-methyl-3-propyl-1,4-diazepane
CID 64870790
7-methyl-1-[(2-methyltetrazol-5-yl)methyl]-3-propyl-1,4-diazepane
CID 107056267
3-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-1,4-diazepane
CID 64869642
1-[(4-ethylphenyl)methyl]-3,7-dimethyl-1,4-diazepane
CID 64869776
1-[(4-chlorophenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane
CID 64869987

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-methyl-3-propyl-1,4-diazepane?
The IUPAC name of 1-benzyl-7-methyl-3-propyl-1,4-diazepane (CID 64869815) is 1-benzyl-7-methyl-3-propyl-1,4-diazepane.
What is the SMILES notation for 1-benzyl-7-methyl-3-propyl-1,4-diazepane?
The canonical SMILES for 1-benzyl-7-methyl-3-propyl-1,4-diazepane is CCCC1CN(Cc2ccccc2)C(C)CCN1.
What is the InChIKey of 1-benzyl-7-methyl-3-propyl-1,4-diazepane?
The InChIKey is VRKXFBYWNVPCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-3-7-16-13-18(14(2)10-11-17-16)12-15-8-5-4-6-9-15/h4-6,8-9,14,16-17H,3,7,10-13H2,1-2H3.
What are the key properties of 1-benzyl-7-methyl-3-propyl-1,4-diazepane?
1-benzyl-7-methyl-3-propyl-1,4-diazepane has a molecular weight of 246.40 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-methyl-3-propyl-1,4-diazepane is sourced from PubChem (CID 64869815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).