4-butyl-3,3,5,5,7-pentamethyl-1H-1,4-diazepin-2-one

C14H26N2O — CID 70510551

IUPAC4-butyl-3,3,5,5,7-pentamethyl-1H-1,4-diazepin-2-one
SMILESCCCCN1C(C)(C)C=C(C)NC(=O)C1(C)C
InChIInChI=1S/C14H26N2O/c1-7-8-9-16-13(3,4)10-11(2)15-12(17)14(16,5)6/h10H,7-9H2,1-6H3,(H,15,17)
InChIKeySHVWPXYHIPINGO-UHFFFAOYSA-N
MW238.37 g/mol
LogP2.68
Rot. Bonds3

About 4-butyl-3,3,5,5,7-pentamethyl-1H-1,4-diazepin-2-one

4-butyl-3,3,5,5,7-pentamethyl-1H-1,4-diazepin-2-one (PubChem CID 70510551) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is 4-butyl-3,3,5,5,7-pentamethyl-1H-1,4-diazepin-2-one.

Molecular Properties

Compound Name4-butyl-3,3,5,5,7-pentamethyl-1H-1,4-diazepin-2-one
PubChem CID70510551
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name4-butyl-3,3,5,5,7-pentamethyl-1H-1,4-diazepin-2-one
SMILESCCCCN1C(C)(C)C=C(C)NC(=O)C1(C)C
InChIInChI=1S/C14H26N2O/c1-7-8-9-16-13(3,4)10-11(2)15-12(17)14(16,5)6/h10H,7-9H2,1-6H3,(H,15,17)
InChIKeySHVWPXYHIPINGO-UHFFFAOYSA-N
XLogP2.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-butyl-3,3,5,5,7-pentamethyl-1H-1,4-diazepin-2-one 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-butyl-3,3,5,5,7-pentamethyl-1H-1,4-diazepin-2-one?
The IUPAC name of 4-butyl-3,3,5,5,7-pentamethyl-1H-1,4-diazepin-2-one (CID 70510551) is 4-butyl-3,3,5,5,7-pentamethyl-1H-1,4-diazepin-2-one.
What is the SMILES notation for 4-butyl-3,3,5,5,7-pentamethyl-1H-1,4-diazepin-2-one?
The canonical SMILES for 4-butyl-3,3,5,5,7-pentamethyl-1H-1,4-diazepin-2-one is CCCCN1C(C)(C)C=C(C)NC(=O)C1(C)C.
What is the InChIKey of 4-butyl-3,3,5,5,7-pentamethyl-1H-1,4-diazepin-2-one?
The InChIKey is SHVWPXYHIPINGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O/c1-7-8-9-16-13(3,4)10-11(2)15-12(17)14(16,5)6/h10H,7-9H2,1-6H3,(H,15,17).
What are the key properties of 4-butyl-3,3,5,5,7-pentamethyl-1H-1,4-diazepin-2-one?
4-butyl-3,3,5,5,7-pentamethyl-1H-1,4-diazepin-2-one has a molecular weight of 238.37 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3,3,5,5,7-pentamethyl-1H-1,4-diazepin-2-one is sourced from PubChem (CID 70510551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).