4-(2-cyclohexylethyl)-1-(2,3-dimethylphenyl)-5,6-dimethyl-1,4-diazepane

C23H38N2 — CID 142995321

IUPAC4-(2-cyclohexylethyl)-1-(2,3-dimethylphenyl)-5,6-dimethyl-1,4-diazepane
SMILESCc1cccc(N2CCN(CCC3CCCCC3)C(C)C(C)C2)c1C
InChIInChI=1S/C23H38N2/c1-18-9-8-12-23(20(18)3)25-16-15-24(21(4)19(2)17-25)14-13-22-10-6-5-7-11-22/h8-9,12,19,21-22H,5-7,10-11,13-17H2,1-4H3
InChIKeyYYSIFBGIIIYEKM-UHFFFAOYSA-N
MW342.57 g/mol
LogP5.42
Rot. Bonds4

About 4-(2-cyclohexylethyl)-1-(2,3-dimethylphenyl)-5,6-dimethyl-1,4-diazepane

4-(2-cyclohexylethyl)-1-(2,3-dimethylphenyl)-5,6-dimethyl-1,4-diazepane (PubChem CID 142995321) has the molecular formula C23H38N2 and a molecular weight of 342.57 g/mol. Its IUPAC name is 4-(2-cyclohexylethyl)-1-(2,3-dimethylphenyl)-5,6-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name4-(2-cyclohexylethyl)-1-(2,3-dimethylphenyl)-5,6-dimethyl-1,4-diazepane
PubChem CID142995321
Molecular FormulaC23H38N2
Molecular Weight342.57 g/mol
Exact Mass342.30
IUPAC Name4-(2-cyclohexylethyl)-1-(2,3-dimethylphenyl)-5,6-dimethyl-1,4-diazepane
SMILESCc1cccc(N2CCN(CCC3CCCCC3)C(C)C(C)C2)c1C
InChIInChI=1S/C23H38N2/c1-18-9-8-12-23(20(18)3)25-16-15-24(21(4)19(2)17-25)14-13-22-10-6-5-7-11-22/h8-9,12,19,21-22H,5-7,10-11,13-17H2,1-4H3
InChIKeyYYSIFBGIIIYEKM-UHFFFAOYSA-N
XLogP5.42
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.57
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-(2-cyclohexylethyl)-1-(2,3-dimethylphenyl)-5,6-dimethyl-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 4-(2-cyclohexylethyl)-1-(2,3-dimethylphenyl)-5,6-dimethyl-1,4-diazepane?
The IUPAC name of 4-(2-cyclohexylethyl)-1-(2,3-dimethylphenyl)-5,6-dimethyl-1,4-diazepane (CID 142995321) is 4-(2-cyclohexylethyl)-1-(2,3-dimethylphenyl)-5,6-dimethyl-1,4-diazepane.
What is the SMILES notation for 4-(2-cyclohexylethyl)-1-(2,3-dimethylphenyl)-5,6-dimethyl-1,4-diazepane?
The canonical SMILES for 4-(2-cyclohexylethyl)-1-(2,3-dimethylphenyl)-5,6-dimethyl-1,4-diazepane is Cc1cccc(N2CCN(CCC3CCCCC3)C(C)C(C)C2)c1C.
What is the InChIKey of 4-(2-cyclohexylethyl)-1-(2,3-dimethylphenyl)-5,6-dimethyl-1,4-diazepane?
The InChIKey is YYSIFBGIIIYEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2/c1-18-9-8-12-23(20(18)3)25-16-15-24(21(4)19(2)17-25)14-13-22-10-6-5-7-11-22/h8-9,12,19,21-22H,5-7,10-11,13-17H2,1-4H3.
What are the key properties of 4-(2-cyclohexylethyl)-1-(2,3-dimethylphenyl)-5,6-dimethyl-1,4-diazepane?
4-(2-cyclohexylethyl)-1-(2,3-dimethylphenyl)-5,6-dimethyl-1,4-diazepane has a molecular weight of 342.57 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexylethyl)-1-(2,3-dimethylphenyl)-5,6-dimethyl-1,4-diazepane is sourced from PubChem (CID 142995321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).