3-methyl-1-(4-methylcyclohexyl)-3-phenyl-1,4-diazepane

C19H30N2 — CID 64942935

IUPAC3-methyl-1-(4-methylcyclohexyl)-3-phenyl-1,4-diazepane
SMILESCC1CCC(N2CCCNC(C)(c3ccccc3)C2)CC1
InChIInChI=1S/C19H30N2/c1-16-9-11-18(12-10-16)21-14-6-13-20-19(2,15-21)17-7-4-3-5-8-17/h3-5,7-8,16,18,20H,6,9-15H2,1-2H3
InChIKeyUOAWBGWJSSFABD-UHFFFAOYSA-N
MW286.46 g/mol
LogP3.78
Rot. Bonds2

About 3-methyl-1-(4-methylcyclohexyl)-3-phenyl-1,4-diazepane

3-methyl-1-(4-methylcyclohexyl)-3-phenyl-1,4-diazepane (PubChem CID 64942935) has the molecular formula C19H30N2 and a molecular weight of 286.46 g/mol. Its IUPAC name is 3-methyl-1-(4-methylcyclohexyl)-3-phenyl-1,4-diazepane.

Molecular Properties

Compound Name3-methyl-1-(4-methylcyclohexyl)-3-phenyl-1,4-diazepane
PubChem CID64942935
Molecular FormulaC19H30N2
Molecular Weight286.46 g/mol
Exact Mass286.24
IUPAC Name3-methyl-1-(4-methylcyclohexyl)-3-phenyl-1,4-diazepane
SMILESCC1CCC(N2CCCNC(C)(c3ccccc3)C2)CC1
InChIInChI=1S/C19H30N2/c1-16-9-11-18(12-10-16)21-14-6-13-20-19(2,15-21)17-7-4-3-5-8-17/h3-5,7-8,16,18,20H,6,9-15H2,1-2H3
InChIKeyUOAWBGWJSSFABD-UHFFFAOYSA-N
XLogP3.78
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methylcyclohexyl)-3-phenyl-1,4-diazepane?
The IUPAC name of 3-methyl-1-(4-methylcyclohexyl)-3-phenyl-1,4-diazepane (CID 64942935) is 3-methyl-1-(4-methylcyclohexyl)-3-phenyl-1,4-diazepane.
What is the SMILES notation for 3-methyl-1-(4-methylcyclohexyl)-3-phenyl-1,4-diazepane?
The canonical SMILES for 3-methyl-1-(4-methylcyclohexyl)-3-phenyl-1,4-diazepane is CC1CCC(N2CCCNC(C)(c3ccccc3)C2)CC1.
What is the InChIKey of 3-methyl-1-(4-methylcyclohexyl)-3-phenyl-1,4-diazepane?
The InChIKey is UOAWBGWJSSFABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2/c1-16-9-11-18(12-10-16)21-14-6-13-20-19(2,15-21)17-7-4-3-5-8-17/h3-5,7-8,16,18,20H,6,9-15H2,1-2H3.
What are the key properties of 3-methyl-1-(4-methylcyclohexyl)-3-phenyl-1,4-diazepane?
3-methyl-1-(4-methylcyclohexyl)-3-phenyl-1,4-diazepane has a molecular weight of 286.46 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methylcyclohexyl)-3-phenyl-1,4-diazepane is sourced from PubChem (CID 64942935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).