1-(4-amino-2-methoxyphenyl)azepane-2,7-dione

C13H16N2O3 — CID 43382567

IUPAC1-(4-amino-2-methoxyphenyl)azepane-2,7-dione
SMILESCOc1cc(N)ccc1N1C(=O)CCCCC1=O
InChIInChI=1S/C13H16N2O3/c1-18-11-8-9(14)6-7-10(11)15-12(16)4-2-3-5-13(15)17/h6-8H,2-5,14H2,1H3
InChIKeyCEXATPIQTUEPOC-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.71
Rot. Bonds2

About 1-(4-amino-2-methoxyphenyl)azepane-2,7-dione

1-(4-amino-2-methoxyphenyl)azepane-2,7-dione (PubChem CID 43382567) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-(4-amino-2-methoxyphenyl)azepane-2,7-dione.

Molecular Properties

Compound Name1-(4-amino-2-methoxyphenyl)azepane-2,7-dione
PubChem CID43382567
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-(4-amino-2-methoxyphenyl)azepane-2,7-dione
SMILESCOc1cc(N)ccc1N1C(=O)CCCCC1=O
InChIInChI=1S/C13H16N2O3/c1-18-11-8-9(14)6-7-10(11)15-12(16)4-2-3-5-13(15)17/h6-8H,2-5,14H2,1H3
InChIKeyCEXATPIQTUEPOC-UHFFFAOYSA-N
XLogP1.71
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-(4-amino-2-methoxyphenyl)azepane-2,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-amino-2-methoxyphenyl)pyrrolidine-2,5-dione;1-(4-aminophenyl)pyrrolidine-2,5-dione
CID 157053560
1-[4-(aminomethyl)-2-methoxyphenyl]pyrrolidin-2-one
CID 104848461
1-(5-amino-2-methylphenyl)piperidine-2,6-dione
CID 28930804
1-[(5-amino-2-methoxyphenyl)methyl]azepane-2,7-dione
CID 43447450
4-amino-2-(4-amino-2-methoxyphenyl)isoindole-1,3-dione
CID 139787318
1-(3-amino-4-methoxyphenyl)piperidine-2,6-dione
CID 61351313
1-(5-bromo-2-methoxyphenyl)piperidine-2,6-dione
CID 54967272
3-methoxy-4-(4-methylimidazol-1-yl)aniline;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one
CID 161433764
(3R,4S)-1-(4-amino-2-methoxyphenyl)pyrrolidine-3,4-diol
CID 58387717
3-methoxy-4-(2-oxopiperidin-1-yl)benzenecarbothioamide
CID 113460407
N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]formamide
CID 64992271
3-amino-1-(2,4-dimethoxyphenyl)piperidine-2,6-dione
CID 82160067

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-methoxyphenyl)azepane-2,7-dione?
The IUPAC name of 1-(4-amino-2-methoxyphenyl)azepane-2,7-dione (CID 43382567) is 1-(4-amino-2-methoxyphenyl)azepane-2,7-dione.
What is the SMILES notation for 1-(4-amino-2-methoxyphenyl)azepane-2,7-dione?
The canonical SMILES for 1-(4-amino-2-methoxyphenyl)azepane-2,7-dione is COc1cc(N)ccc1N1C(=O)CCCCC1=O.
What is the InChIKey of 1-(4-amino-2-methoxyphenyl)azepane-2,7-dione?
The InChIKey is CEXATPIQTUEPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-18-11-8-9(14)6-7-10(11)15-12(16)4-2-3-5-13(15)17/h6-8H,2-5,14H2,1H3.
What are the key properties of 1-(4-amino-2-methoxyphenyl)azepane-2,7-dione?
1-(4-amino-2-methoxyphenyl)azepane-2,7-dione has a molecular weight of 248.28 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-methoxyphenyl)azepane-2,7-dione is sourced from PubChem (CID 43382567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).