1-(4-methylpentan-2-yl)-3-phenyl-1,4-diazepane

C17H28N2 — CID 64945308

IUPAC1-(4-methylpentan-2-yl)-3-phenyl-1,4-diazepane
SMILESCC(C)CC(C)N1CCCNC(c2ccccc2)C1
InChIInChI=1S/C17H28N2/c1-14(2)12-15(3)19-11-7-10-18-17(13-19)16-8-5-4-6-9-16/h4-6,8-9,14-15,17-18H,7,10-13H2,1-3H3
InChIKeyMZUSLMGVGVUUBP-UHFFFAOYSA-N
MW260.43 g/mol
LogP3.46
Rot. Bonds4

About 1-(4-methylpentan-2-yl)-3-phenyl-1,4-diazepane

1-(4-methylpentan-2-yl)-3-phenyl-1,4-diazepane (PubChem CID 64945308) has the molecular formula C17H28N2 and a molecular weight of 260.43 g/mol. Its IUPAC name is 1-(4-methylpentan-2-yl)-3-phenyl-1,4-diazepane.

Molecular Properties

Compound Name1-(4-methylpentan-2-yl)-3-phenyl-1,4-diazepane
PubChem CID64945308
Molecular FormulaC17H28N2
Molecular Weight260.43 g/mol
Exact Mass260.23
IUPAC Name1-(4-methylpentan-2-yl)-3-phenyl-1,4-diazepane
SMILESCC(C)CC(C)N1CCCNC(c2ccccc2)C1
InChIInChI=1S/C17H28N2/c1-14(2)12-15(3)19-11-7-10-18-17(13-19)16-8-5-4-6-9-16/h4-6,8-9,14-15,17-18H,7,10-13H2,1-3H3
InChIKeyMZUSLMGVGVUUBP-UHFFFAOYSA-N
XLogP3.46
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(4-methylpentan-2-yl)-3-phenyl-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 1-(4-methylpentan-2-yl)-3-phenyl-1,4-diazepane?
The IUPAC name of 1-(4-methylpentan-2-yl)-3-phenyl-1,4-diazepane (CID 64945308) is 1-(4-methylpentan-2-yl)-3-phenyl-1,4-diazepane.
What is the SMILES notation for 1-(4-methylpentan-2-yl)-3-phenyl-1,4-diazepane?
The canonical SMILES for 1-(4-methylpentan-2-yl)-3-phenyl-1,4-diazepane is CC(C)CC(C)N1CCCNC(c2ccccc2)C1.
What is the InChIKey of 1-(4-methylpentan-2-yl)-3-phenyl-1,4-diazepane?
The InChIKey is MZUSLMGVGVUUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2/c1-14(2)12-15(3)19-11-7-10-18-17(13-19)16-8-5-4-6-9-16/h4-6,8-9,14-15,17-18H,7,10-13H2,1-3H3.
What are the key properties of 1-(4-methylpentan-2-yl)-3-phenyl-1,4-diazepane?
1-(4-methylpentan-2-yl)-3-phenyl-1,4-diazepane has a molecular weight of 260.43 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpentan-2-yl)-3-phenyl-1,4-diazepane is sourced from PubChem (CID 64945308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).