1-[(3-chlorophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane

C16H23ClN2 — CID 64870253

IUPAC1-[(3-chlorophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane
SMILESCC1CCNC(C2CC2)CN1Cc1cccc(Cl)c1
InChIInChI=1S/C16H23ClN2/c1-12-7-8-18-16(14-5-6-14)11-19(12)10-13-3-2-4-15(17)9-13/h2-4,9,12,14,16,18H,5-8,10-11H2,1H3
InChIKeyDUCUKAAALAUEID-UHFFFAOYSA-N
MW278.83 g/mol
LogP3.30
Rot. Bonds3

About 1-[(3-chlorophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane

1-[(3-chlorophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane (PubChem CID 64870253) has the molecular formula C16H23ClN2 and a molecular weight of 278.83 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane
PubChem CID64870253
Molecular FormulaC16H23ClN2
Molecular Weight278.83 g/mol
Exact Mass278.15
IUPAC Name1-[(3-chlorophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane
SMILESCC1CCNC(C2CC2)CN1Cc1cccc(Cl)c1
InChIInChI=1S/C16H23ClN2/c1-12-7-8-18-16(14-5-6-14)11-19(12)10-13-3-2-4-15(17)9-13/h2-4,9,12,14,16,18H,5-8,10-11H2,1H3
InChIKeyDUCUKAAALAUEID-UHFFFAOYSA-N
XLogP3.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.83
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3-chlorophenyl)methyl]-3-cyclopropyl-7-methyl-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

3-cyclopropyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane
CID 64870444
1-[(3-chlorophenyl)methyl]-2,5-dicyclopropylpiperazine
CID 64862434
2-tert-butyl-1-[(3-chlorophenyl)methyl]-5-cyclopropylpiperazine
CID 64861094
(2R,5S)-1-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine
CID 71174749
1-[(2-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane
CID 64871020
1-[(3-chlorophenyl)methyl]-5-cyclopropyl-2,2-dimethylpiperazine
CID 64859758
1-[(3-chlorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane
CID 64871428
(3aR,8aR)-4-[(3-chlorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine
CID 178143434
1-(1-benzothiophen-3-ylmethyl)-3-cyclopropyl-7-methyl-1,4-diazepane
CID 64869863
5-cyclopropyl-2-methyl-1-[(4-propan-2-ylphenyl)methyl]piperazine
CID 64860473
3-tert-butyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane
CID 64872208
5-cyclopropyl-2-methyl-1-(pyridin-4-ylmethyl)piperazine
CID 64860864

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane (CID 64870253) is 1-[(3-chlorophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane is CC1CCNC(C2CC2)CN1Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane?
The InChIKey is DUCUKAAALAUEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2/c1-12-7-8-18-16(14-5-6-14)11-19(12)10-13-3-2-4-15(17)9-13/h2-4,9,12,14,16,18H,5-8,10-11H2,1H3.
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane?
1-[(3-chlorophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane has a molecular weight of 278.83 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane is sourced from PubChem (CID 64870253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).