(5-amino-2,3-dimethoxyphenyl)-(azepan-1-yl)methanone

C15H22N2O3 — CID 82183793

IUPAC(5-amino-2,3-dimethoxyphenyl)-(azepan-1-yl)methanone
SMILESCOc1cc(N)cc(C(=O)N2CCCCCC2)c1OC
InChIInChI=1S/C15H22N2O3/c1-19-13-10-11(16)9-12(14(13)20-2)15(18)17-7-5-3-4-6-8-17/h9-10H,3-8,16H2,1-2H3
InChIKeyBQTSKAXVACUVAM-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.30
Rot. Bonds3

About (5-amino-2,3-dimethoxyphenyl)-(azepan-1-yl)methanone

(5-amino-2,3-dimethoxyphenyl)-(azepan-1-yl)methanone (PubChem CID 82183793) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (5-amino-2,3-dimethoxyphenyl)-(azepan-1-yl)methanone.

Molecular Properties

Compound Name(5-amino-2,3-dimethoxyphenyl)-(azepan-1-yl)methanone
PubChem CID82183793
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(5-amino-2,3-dimethoxyphenyl)-(azepan-1-yl)methanone
SMILESCOc1cc(N)cc(C(=O)N2CCCCCC2)c1OC
InChIInChI=1S/C15H22N2O3/c1-19-13-10-11(16)9-12(14(13)20-2)15(18)17-7-5-3-4-6-8-17/h9-10H,3-8,16H2,1-2H3
InChIKeyBQTSKAXVACUVAM-UHFFFAOYSA-N
XLogP2.30
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.30
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

(5-amino-2,3-dimethoxyphenyl)-piperidin-1-ylmethanone
CID 82183619
3-(5-amino-2,3-dimethoxyphenyl)-1-(azepan-1-yl)propan-1-one
CID 82071286
1-(5-amino-2,3-dimethoxyphenyl)ethanone
CID 142498186
azocan-1-yl-(2,3,4-trimethoxyphenyl)methanone
CID 78771101
piperidin-1-yl-(2,3,6,7-tetramethoxyphenanthren-9-yl)methanone
CID 66561042
(4-amino-5-chloro-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 110465007
(2-amino-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone
CID 112606053
azepan-1-yl-(4-methoxy-2,3-dimethylphenyl)methanone
CID 110763192
(2-bromo-4,5-dimethoxyphenyl)-piperidin-1-ylmethanone
CID 172646588
(5-amino-2-fluoro-3-methylphenyl)-piperidin-1-ylmethanone
CID 103295707
(3-bromo-2-methoxy-5-methylphenyl)-pyrrolidin-1-ylmethanone
CID 50883166
(4-bromo-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 78988655

Frequently Asked Questions

What is the IUPAC name of (5-amino-2,3-dimethoxyphenyl)-(azepan-1-yl)methanone?
The IUPAC name of (5-amino-2,3-dimethoxyphenyl)-(azepan-1-yl)methanone (CID 82183793) is (5-amino-2,3-dimethoxyphenyl)-(azepan-1-yl)methanone.
What is the SMILES notation for (5-amino-2,3-dimethoxyphenyl)-(azepan-1-yl)methanone?
The canonical SMILES for (5-amino-2,3-dimethoxyphenyl)-(azepan-1-yl)methanone is COc1cc(N)cc(C(=O)N2CCCCCC2)c1OC.
What is the InChIKey of (5-amino-2,3-dimethoxyphenyl)-(azepan-1-yl)methanone?
The InChIKey is BQTSKAXVACUVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-19-13-10-11(16)9-12(14(13)20-2)15(18)17-7-5-3-4-6-8-17/h9-10H,3-8,16H2,1-2H3.
What are the key properties of (5-amino-2,3-dimethoxyphenyl)-(azepan-1-yl)methanone?
(5-amino-2,3-dimethoxyphenyl)-(azepan-1-yl)methanone has a molecular weight of 278.35 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2,3-dimethoxyphenyl)-(azepan-1-yl)methanone is sourced from PubChem (CID 82183793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).