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

C14H26N2O — CID 70576794

IUPAC4-butyl-2,2,5,7,7-pentamethyl-1H-1,4-diazepin-3-one
SMILESCCCCN1C(=O)C(C)(C)NC(C)(C)C=C1C
InChIInChI=1S/C14H26N2O/c1-7-8-9-16-11(2)10-13(3,4)15-14(5,6)12(16)17/h10,15H,7-9H2,1-6H3
InChIKeyMPIDCLUTYWQINY-UHFFFAOYSA-N
MW238.37 g/mol
LogP2.68
Rot. Bonds3

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

4-butyl-2,2,5,7,7-pentamethyl-1H-1,4-diazepin-3-one (PubChem CID 70576794) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is 4-butyl-2,2,5,7,7-pentamethyl-1H-1,4-diazepin-3-one.

Molecular Properties

Compound Name4-butyl-2,2,5,7,7-pentamethyl-1H-1,4-diazepin-3-one
PubChem CID70576794
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name4-butyl-2,2,5,7,7-pentamethyl-1H-1,4-diazepin-3-one
SMILESCCCCN1C(=O)C(C)(C)NC(C)(C)C=C1C
InChIInChI=1S/C14H26N2O/c1-7-8-9-16-11(2)10-13(3,4)15-14(5,6)12(16)17/h10,15H,7-9H2,1-6H3
InChIKeyMPIDCLUTYWQINY-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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-2,2,5,7,7-pentamethyl-1H-1,4-diazepin-3-one?
The IUPAC name of 4-butyl-2,2,5,7,7-pentamethyl-1H-1,4-diazepin-3-one (CID 70576794) is 4-butyl-2,2,5,7,7-pentamethyl-1H-1,4-diazepin-3-one.
What is the SMILES notation for 4-butyl-2,2,5,7,7-pentamethyl-1H-1,4-diazepin-3-one?
The canonical SMILES for 4-butyl-2,2,5,7,7-pentamethyl-1H-1,4-diazepin-3-one is CCCCN1C(=O)C(C)(C)NC(C)(C)C=C1C.
What is the InChIKey of 4-butyl-2,2,5,7,7-pentamethyl-1H-1,4-diazepin-3-one?
The InChIKey is MPIDCLUTYWQINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O/c1-7-8-9-16-11(2)10-13(3,4)15-14(5,6)12(16)17/h10,15H,7-9H2,1-6H3.
What are the key properties of 4-butyl-2,2,5,7,7-pentamethyl-1H-1,4-diazepin-3-one?
4-butyl-2,2,5,7,7-pentamethyl-1H-1,4-diazepin-3-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-2,2,5,7,7-pentamethyl-1H-1,4-diazepin-3-one is sourced from PubChem (CID 70576794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).