4-(4-tert-butylphenyl)-1-methyl-1,4-diazepan-2-one

C16H24N2O — CID 117005369

IUPAC4-(4-tert-butylphenyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2ccc(C(C)(C)C)cc2)CC1=O
InChIInChI=1S/C16H24N2O/c1-16(2,3)13-6-8-14(9-7-13)18-11-5-10-17(4)15(19)12-18/h6-9H,5,10-12H2,1-4H3
InChIKeyUUYCOXALQZWJFQ-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.65
Rot. Bonds1

About 4-(4-tert-butylphenyl)-1-methyl-1,4-diazepan-2-one

4-(4-tert-butylphenyl)-1-methyl-1,4-diazepan-2-one (PubChem CID 117005369) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-1-methyl-1,4-diazepan-2-one
PubChem CID117005369
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name4-(4-tert-butylphenyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2ccc(C(C)(C)C)cc2)CC1=O
InChIInChI=1S/C16H24N2O/c1-16(2,3)13-6-8-14(9-7-13)18-11-5-10-17(4)15(19)12-18/h6-9H,5,10-12H2,1-4H3
InChIKeyUUYCOXALQZWJFQ-UHFFFAOYSA-N
XLogP2.65
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(4-tert-butylphenyl)-1-methyl-1,4-diazepan-2-one (CID 117005369) is 4-(4-tert-butylphenyl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(4-tert-butylphenyl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(4-tert-butylphenyl)-1-methyl-1,4-diazepan-2-one is CN1CCCN(c2ccc(C(C)(C)C)cc2)CC1=O.
What is the InChIKey of 4-(4-tert-butylphenyl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is UUYCOXALQZWJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-16(2,3)13-6-8-14(9-7-13)18-11-5-10-17(4)15(19)12-18/h6-9H,5,10-12H2,1-4H3.
What are the key properties of 4-(4-tert-butylphenyl)-1-methyl-1,4-diazepan-2-one?
4-(4-tert-butylphenyl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 260.38 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 117005369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).