4-(2-amino-5-methylbenzoyl)-1-methyl-1,4-diazepan-2-one

C14H19N3O2 — CID 102888140

IUPAC4-(2-amino-5-methylbenzoyl)-1-methyl-1,4-diazepan-2-one
SMILESCc1ccc(N)c(C(=O)N2CCCN(C)C(=O)C2)c1
InChIInChI=1S/C14H19N3O2/c1-10-4-5-12(15)11(8-10)14(19)17-7-3-6-16(2)13(18)9-17/h4-5,8H,3,6-7,9,15H2,1-2H3
InChIKeyKVVFGQPVZXHNHQ-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.88
Rot. Bonds1

About 4-(2-amino-5-methylbenzoyl)-1-methyl-1,4-diazepan-2-one

4-(2-amino-5-methylbenzoyl)-1-methyl-1,4-diazepan-2-one (PubChem CID 102888140) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-(2-amino-5-methylbenzoyl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2-amino-5-methylbenzoyl)-1-methyl-1,4-diazepan-2-one
PubChem CID102888140
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name4-(2-amino-5-methylbenzoyl)-1-methyl-1,4-diazepan-2-one
SMILESCc1ccc(N)c(C(=O)N2CCCN(C)C(=O)C2)c1
InChIInChI=1S/C14H19N3O2/c1-10-4-5-12(15)11(8-10)14(19)17-7-3-6-16(2)13(18)9-17/h4-5,8H,3,6-7,9,15H2,1-2H3
InChIKeyKVVFGQPVZXHNHQ-UHFFFAOYSA-N
XLogP0.88
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-methylbenzoyl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(2-amino-5-methylbenzoyl)-1-methyl-1,4-diazepan-2-one (CID 102888140) is 4-(2-amino-5-methylbenzoyl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2-amino-5-methylbenzoyl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(2-amino-5-methylbenzoyl)-1-methyl-1,4-diazepan-2-one is Cc1ccc(N)c(C(=O)N2CCCN(C)C(=O)C2)c1.
What is the InChIKey of 4-(2-amino-5-methylbenzoyl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is KVVFGQPVZXHNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-10-4-5-12(15)11(8-10)14(19)17-7-3-6-16(2)13(18)9-17/h4-5,8H,3,6-7,9,15H2,1-2H3.
What are the key properties of 4-(2-amino-5-methylbenzoyl)-1-methyl-1,4-diazepan-2-one?
4-(2-amino-5-methylbenzoyl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 261.32 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-methylbenzoyl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102888140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).