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

C14H19N3O3 — CID 102888081

IUPAC4-(2-amino-5-methoxybenzoyl)-1-methyl-1,4-diazepan-2-one
SMILESCOc1ccc(N)c(C(=O)N2CCCN(C)C(=O)C2)c1
InChIInChI=1S/C14H19N3O3/c1-16-6-3-7-17(9-13(16)18)14(19)11-8-10(20-2)4-5-12(11)15/h4-5,8H,3,6-7,9,15H2,1-2H3
InChIKeyCGPSWYXYDALMMI-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.58
Rot. Bonds2

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

4-(2-amino-5-methoxybenzoyl)-1-methyl-1,4-diazepan-2-one (PubChem CID 102888081) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-(2-amino-5-methoxybenzoyl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2-amino-5-methoxybenzoyl)-1-methyl-1,4-diazepan-2-one
PubChem CID102888081
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name4-(2-amino-5-methoxybenzoyl)-1-methyl-1,4-diazepan-2-one
SMILESCOc1ccc(N)c(C(=O)N2CCCN(C)C(=O)C2)c1
InChIInChI=1S/C14H19N3O3/c1-16-6-3-7-17(9-13(16)18)14(19)11-8-10(20-2)4-5-12(11)15/h4-5,8H,3,6-7,9,15H2,1-2H3
InChIKeyCGPSWYXYDALMMI-UHFFFAOYSA-N
XLogP0.58
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-amino-5-methylbenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102888140
(2-amino-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 54878519
4-(2-amino-5-methylbenzoyl)-1-methylpiperazin-2-one
CID 64682422
(2-amino-5-methoxyphenyl)-(1,4-oxazepan-4-yl)methanone
CID 55152751
(2-amino-5-methoxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 55154457
1-(2-amino-5-methoxybenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 115413219
4-(4-amino-3-methoxybenzoyl)-1-methylpiperazin-2-one
CID 104782996
4-(3-amino-4-fluorobenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102888114
4-(2-amino-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102888142
2-(2-amino-5-methoxybenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856490
(2-amino-5-methoxyphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 61114234
methyl 2-amino-5-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
CID 102891856

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-methoxybenzoyl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(2-amino-5-methoxybenzoyl)-1-methyl-1,4-diazepan-2-one (CID 102888081) is 4-(2-amino-5-methoxybenzoyl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2-amino-5-methoxybenzoyl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(2-amino-5-methoxybenzoyl)-1-methyl-1,4-diazepan-2-one is COc1ccc(N)c(C(=O)N2CCCN(C)C(=O)C2)c1.
What is the InChIKey of 4-(2-amino-5-methoxybenzoyl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is CGPSWYXYDALMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-16-6-3-7-17(9-13(16)18)14(19)11-8-10(20-2)4-5-12(11)15/h4-5,8H,3,6-7,9,15H2,1-2H3.
What are the key properties of 4-(2-amino-5-methoxybenzoyl)-1-methyl-1,4-diazepan-2-one?
4-(2-amino-5-methoxybenzoyl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 277.32 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-methoxybenzoyl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102888081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).