3,3-dimethyl-4-(4-methylphenyl)-1,4-diazepan-5-one

C14H20N2O — CID 117023477

IUPAC3,3-dimethyl-4-(4-methylphenyl)-1,4-diazepan-5-one
SMILESCc1ccc(N2C(=O)CCNCC2(C)C)cc1
InChIInChI=1S/C14H20N2O/c1-11-4-6-12(7-5-11)16-13(17)8-9-15-10-14(16,2)3/h4-7,15H,8-10H2,1-3H3
InChIKeyXVRFLJANHHDDCI-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.10
Rot. Bonds1

About 3,3-dimethyl-4-(4-methylphenyl)-1,4-diazepan-5-one

3,3-dimethyl-4-(4-methylphenyl)-1,4-diazepan-5-one (PubChem CID 117023477) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 3,3-dimethyl-4-(4-methylphenyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name3,3-dimethyl-4-(4-methylphenyl)-1,4-diazepan-5-one
PubChem CID117023477
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name3,3-dimethyl-4-(4-methylphenyl)-1,4-diazepan-5-one
SMILESCc1ccc(N2C(=O)CCNCC2(C)C)cc1
InChIInChI=1S/C14H20N2O/c1-11-4-6-12(7-5-11)16-13(17)8-9-15-10-14(16,2)3/h4-7,15H,8-10H2,1-3H3
InChIKeyXVRFLJANHHDDCI-UHFFFAOYSA-N
XLogP2.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(4-methylphenyl)-1,4-diazepan-5-one?
The IUPAC name of 3,3-dimethyl-4-(4-methylphenyl)-1,4-diazepan-5-one (CID 117023477) is 3,3-dimethyl-4-(4-methylphenyl)-1,4-diazepan-5-one.
What is the SMILES notation for 3,3-dimethyl-4-(4-methylphenyl)-1,4-diazepan-5-one?
The canonical SMILES for 3,3-dimethyl-4-(4-methylphenyl)-1,4-diazepan-5-one is Cc1ccc(N2C(=O)CCNCC2(C)C)cc1.
What is the InChIKey of 3,3-dimethyl-4-(4-methylphenyl)-1,4-diazepan-5-one?
The InChIKey is XVRFLJANHHDDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-11-4-6-12(7-5-11)16-13(17)8-9-15-10-14(16,2)3/h4-7,15H,8-10H2,1-3H3.
What are the key properties of 3,3-dimethyl-4-(4-methylphenyl)-1,4-diazepan-5-one?
3,3-dimethyl-4-(4-methylphenyl)-1,4-diazepan-5-one has a molecular weight of 232.33 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(4-methylphenyl)-1,4-diazepan-5-one is sourced from PubChem (CID 117023477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).