4-(2-amino-6-ethoxybenzoyl)-1-methyl-1,4-diazepan-2-one

C15H21N3O3 — CID 102888141

IUPAC4-(2-amino-6-ethoxybenzoyl)-1-methyl-1,4-diazepan-2-one
SMILESCCOc1cccc(N)c1C(=O)N1CCCN(C)C(=O)C1
InChIInChI=1S/C15H21N3O3/c1-3-21-12-7-4-6-11(16)14(12)15(20)18-9-5-8-17(2)13(19)10-18/h4,6-7H,3,5,8-10,16H2,1-2H3
InChIKeyPNYPEZPKQMRAJC-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.97
Rot. Bonds3

About 4-(2-amino-6-ethoxybenzoyl)-1-methyl-1,4-diazepan-2-one

4-(2-amino-6-ethoxybenzoyl)-1-methyl-1,4-diazepan-2-one (PubChem CID 102888141) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-(2-amino-6-ethoxybenzoyl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2-amino-6-ethoxybenzoyl)-1-methyl-1,4-diazepan-2-one
PubChem CID102888141
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name4-(2-amino-6-ethoxybenzoyl)-1-methyl-1,4-diazepan-2-one
SMILESCCOc1cccc(N)c1C(=O)N1CCCN(C)C(=O)C1
InChIInChI=1S/C15H21N3O3/c1-3-21-12-7-4-6-11(16)14(12)15(20)18-9-5-8-17(2)13(19)10-18/h4,6-7H,3,5,8-10,16H2,1-2H3
InChIKeyPNYPEZPKQMRAJC-UHFFFAOYSA-N
XLogP0.97
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-6-ethoxybenzoyl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(2-amino-6-ethoxybenzoyl)-1-methyl-1,4-diazepan-2-one (CID 102888141) is 4-(2-amino-6-ethoxybenzoyl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2-amino-6-ethoxybenzoyl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(2-amino-6-ethoxybenzoyl)-1-methyl-1,4-diazepan-2-one is CCOc1cccc(N)c1C(=O)N1CCCN(C)C(=O)C1.
What is the InChIKey of 4-(2-amino-6-ethoxybenzoyl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is PNYPEZPKQMRAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-3-21-12-7-4-6-11(16)14(12)15(20)18-9-5-8-17(2)13(19)10-18/h4,6-7H,3,5,8-10,16H2,1-2H3.
What are the key properties of 4-(2-amino-6-ethoxybenzoyl)-1-methyl-1,4-diazepan-2-one?
4-(2-amino-6-ethoxybenzoyl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 291.35 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-6-ethoxybenzoyl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102888141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).