3-(5-amino-2-ethoxy-3-methoxyphenyl)-1-(azepan-1-yl)propan-1-one

C18H28N2O3 — CID 82071287

IUPAC3-(5-amino-2-ethoxy-3-methoxyphenyl)-1-(azepan-1-yl)propan-1-one
SMILESCCOc1c(CCC(=O)N2CCCCCC2)cc(N)cc1OC
InChIInChI=1S/C18H28N2O3/c1-3-23-18-14(12-15(19)13-16(18)22-2)8-9-17(21)20-10-6-4-5-7-11-20/h12-13H,3-11,19H2,1-2H3
InChIKeyHLOAHHPPJBNHDX-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.01
Rot. Bonds6

About 3-(5-amino-2-ethoxy-3-methoxyphenyl)-1-(azepan-1-yl)propan-1-one

3-(5-amino-2-ethoxy-3-methoxyphenyl)-1-(azepan-1-yl)propan-1-one (PubChem CID 82071287) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 3-(5-amino-2-ethoxy-3-methoxyphenyl)-1-(azepan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(5-amino-2-ethoxy-3-methoxyphenyl)-1-(azepan-1-yl)propan-1-one
PubChem CID82071287
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name3-(5-amino-2-ethoxy-3-methoxyphenyl)-1-(azepan-1-yl)propan-1-one
SMILESCCOc1c(CCC(=O)N2CCCCCC2)cc(N)cc1OC
InChIInChI=1S/C18H28N2O3/c1-3-23-18-14(12-15(19)13-16(18)22-2)8-9-17(21)20-10-6-4-5-7-11-20/h12-13H,3-11,19H2,1-2H3
InChIKeyHLOAHHPPJBNHDX-UHFFFAOYSA-N
XLogP3.01
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(5-amino-2-ethoxy-3-methoxyphenyl)-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-2,3-dimethoxyphenyl)-1-(azepan-1-yl)propan-1-one
CID 82071286
3-(5-amino-2-ethoxy-3-methoxyphenyl)-N,N-diethylpropanamide
CID 82070904
3-(3-amino-4,5-diethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 82070956
3-(5-amino-2-ethoxy-3-methoxyphenyl)-N,N-bis(2-hydroxyethyl)propanamide
CID 82071574
3-(5-amino-2,3-dimethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 82071334
(2-oxo-2-piperidin-1-ylethyl) 3-bromo-4-ethoxy-5-methoxybenzoate
CID 55324785
4-methoxy-3-(3-oxo-3-piperidin-1-ylpropyl)benzenesulfonamide
CID 142657095
(5-amino-2,3-dimethoxyphenyl)-(azepan-1-yl)methanone
CID 82183793
(5-amino-2,3-dimethoxyphenyl)-piperidin-1-ylmethanone
CID 82183619
2-(4-amino-2-methoxyphenoxy)-1-(azepan-1-yl)ethanone
CID 62110109
1-(4-acetyl-1,4-diazepan-1-yl)-3-(2-ethoxyphenyl)propan-1-one
CID 134061684
3-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 2992728

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-2-ethoxy-3-methoxyphenyl)-1-(azepan-1-yl)propan-1-one?
The IUPAC name of 3-(5-amino-2-ethoxy-3-methoxyphenyl)-1-(azepan-1-yl)propan-1-one (CID 82071287) is 3-(5-amino-2-ethoxy-3-methoxyphenyl)-1-(azepan-1-yl)propan-1-one.
What is the SMILES notation for 3-(5-amino-2-ethoxy-3-methoxyphenyl)-1-(azepan-1-yl)propan-1-one?
The canonical SMILES for 3-(5-amino-2-ethoxy-3-methoxyphenyl)-1-(azepan-1-yl)propan-1-one is CCOc1c(CCC(=O)N2CCCCCC2)cc(N)cc1OC.
What is the InChIKey of 3-(5-amino-2-ethoxy-3-methoxyphenyl)-1-(azepan-1-yl)propan-1-one?
The InChIKey is HLOAHHPPJBNHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-3-23-18-14(12-15(19)13-16(18)22-2)8-9-17(21)20-10-6-4-5-7-11-20/h12-13H,3-11,19H2,1-2H3.
What are the key properties of 3-(5-amino-2-ethoxy-3-methoxyphenyl)-1-(azepan-1-yl)propan-1-one?
3-(5-amino-2-ethoxy-3-methoxyphenyl)-1-(azepan-1-yl)propan-1-one has a molecular weight of 320.43 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-2-ethoxy-3-methoxyphenyl)-1-(azepan-1-yl)propan-1-one is sourced from PubChem (CID 82071287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).