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

C17H26N2O3 — CID 82071286

IUPAC3-(5-amino-2,3-dimethoxyphenyl)-1-(azepan-1-yl)propan-1-one
SMILESCOc1cc(N)cc(CCC(=O)N2CCCCCC2)c1OC
InChIInChI=1S/C17H26N2O3/c1-21-15-12-14(18)11-13(17(15)22-2)7-8-16(20)19-9-5-3-4-6-10-19/h11-12H,3-10,18H2,1-2H3
InChIKeyMCDGMDZWIQMHDY-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.62
Rot. Bonds5

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

3-(5-amino-2,3-dimethoxyphenyl)-1-(azepan-1-yl)propan-1-one (PubChem CID 82071286) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-(5-amino-2,3-dimethoxyphenyl)-1-(azepan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(5-amino-2,3-dimethoxyphenyl)-1-(azepan-1-yl)propan-1-one
PubChem CID82071286
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name3-(5-amino-2,3-dimethoxyphenyl)-1-(azepan-1-yl)propan-1-one
SMILESCOc1cc(N)cc(CCC(=O)N2CCCCCC2)c1OC
InChIInChI=1S/C17H26N2O3/c1-21-15-12-14(18)11-13(17(15)22-2)7-8-16(20)19-9-5-3-4-6-10-19/h11-12H,3-10,18H2,1-2H3
InChIKeyMCDGMDZWIQMHDY-UHFFFAOYSA-N
XLogP2.62
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(5-amino-2,3-dimethoxyphenyl)-1-(azepan-1-yl)propan-1-one 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

3-(5-amino-2-ethoxy-3-methoxyphenyl)-1-(azepan-1-yl)propan-1-one
CID 82071287
3-(5-amino-2,3-dimethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 82071334
(5-amino-2,3-dimethoxyphenyl)-piperidin-1-ylmethanone
CID 82183619
(5-amino-2,3-dimethoxyphenyl)-(azepan-1-yl)methanone
CID 82183793
4-methoxy-3-(3-oxo-3-piperidin-1-ylpropyl)benzenesulfonamide
CID 142657095
1-piperidin-1-yl-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 3809016
3-(2,5-dihydroxy-3-methoxy-4-propylphenyl)-1-piperidin-1-ylpropan-1-one
CID 156745734
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
2-(4-amino-2-methoxyphenoxy)-1-(azepan-1-yl)ethanone
CID 62110109
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6049346
3-(3-amino-4,5-dimethoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 82071054
ethyl (3R)-1-[3-(2,3-dimethoxyphenyl)propanoyl]piperidine-3-carboxylate
CID 94014719

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-2,3-dimethoxyphenyl)-1-(azepan-1-yl)propan-1-one?
The IUPAC name of 3-(5-amino-2,3-dimethoxyphenyl)-1-(azepan-1-yl)propan-1-one (CID 82071286) is 3-(5-amino-2,3-dimethoxyphenyl)-1-(azepan-1-yl)propan-1-one.
What is the SMILES notation for 3-(5-amino-2,3-dimethoxyphenyl)-1-(azepan-1-yl)propan-1-one?
The canonical SMILES for 3-(5-amino-2,3-dimethoxyphenyl)-1-(azepan-1-yl)propan-1-one is COc1cc(N)cc(CCC(=O)N2CCCCCC2)c1OC.
What is the InChIKey of 3-(5-amino-2,3-dimethoxyphenyl)-1-(azepan-1-yl)propan-1-one?
The InChIKey is MCDGMDZWIQMHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-21-15-12-14(18)11-13(17(15)22-2)7-8-16(20)19-9-5-3-4-6-10-19/h11-12H,3-10,18H2,1-2H3.
What are the key properties of 3-(5-amino-2,3-dimethoxyphenyl)-1-(azepan-1-yl)propan-1-one?
3-(5-amino-2,3-dimethoxyphenyl)-1-(azepan-1-yl)propan-1-one has a molecular weight of 306.41 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-2,3-dimethoxyphenyl)-1-(azepan-1-yl)propan-1-one is sourced from PubChem (CID 82071286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).