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

C18H28N2 — CID 64869909

IUPAC3-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-methyl-1,4-diazepane
SMILESCc1ccc(CN2CCCNC(C)(C3CC3)C2)cc1C
InChIInChI=1S/C18H28N2/c1-14-5-6-16(11-15(14)2)12-20-10-4-9-19-18(3,13-20)17-7-8-17/h5-6,11,17,19H,4,7-10,12-13H2,1-3H3
InChIKeyVVABLIRYWGSSBF-UHFFFAOYSA-N
MW272.44 g/mol
LogP3.27
Rot. Bonds3

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

3-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-methyl-1,4-diazepane (PubChem CID 64869909) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 3-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name3-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-methyl-1,4-diazepane
PubChem CID64869909
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name3-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-methyl-1,4-diazepane
SMILESCc1ccc(CN2CCCNC(C)(C3CC3)C2)cc1C
InChIInChI=1S/C18H28N2/c1-14-5-6-16(11-15(14)2)12-20-10-4-9-19-18(3,13-20)17-7-8-17/h5-6,11,17,19H,4,7-10,12-13H2,1-3H3
InChIKeyVVABLIRYWGSSBF-UHFFFAOYSA-N
XLogP3.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-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

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-methyl-1,4-diazepane?
The IUPAC name of 3-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-methyl-1,4-diazepane (CID 64869909) is 3-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-methyl-1,4-diazepane.
What is the SMILES notation for 3-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-methyl-1,4-diazepane?
The canonical SMILES for 3-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-methyl-1,4-diazepane is Cc1ccc(CN2CCCNC(C)(C3CC3)C2)cc1C.
What is the InChIKey of 3-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-methyl-1,4-diazepane?
The InChIKey is VVABLIRYWGSSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-14-5-6-16(11-15(14)2)12-20-10-4-9-19-18(3,13-20)17-7-8-17/h5-6,11,17,19H,4,7-10,12-13H2,1-3H3.
What are the key properties of 3-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-methyl-1,4-diazepane?
3-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-methyl-1,4-diazepane has a molecular weight of 272.44 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-methyl-1,4-diazepane is sourced from PubChem (CID 64869909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).