7-amino-1-[2-(4-methoxyphenyl)azepan-1-yl]heptan-1-one

C20H32N2O2 — CID 119695933

IUPAC7-amino-1-[2-(4-methoxyphenyl)azepan-1-yl]heptan-1-one
SMILESCOc1ccc(C2CCCCCN2C(=O)CCCCCCN)cc1
InChIInChI=1S/C20H32N2O2/c1-24-18-13-11-17(12-14-18)19-9-5-4-8-16-22(19)20(23)10-6-2-3-7-15-21/h11-14,19H,2-10,15-16,21H2,1H3
InChIKeyHIRBRLMDDRHHBV-UHFFFAOYSA-N
MW332.49 g/mol
LogP4.05
Rot. Bonds8

About 7-amino-1-[2-(4-methoxyphenyl)azepan-1-yl]heptan-1-one

7-amino-1-[2-(4-methoxyphenyl)azepan-1-yl]heptan-1-one (PubChem CID 119695933) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 7-amino-1-[2-(4-methoxyphenyl)azepan-1-yl]heptan-1-one.

Molecular Properties

Compound Name7-amino-1-[2-(4-methoxyphenyl)azepan-1-yl]heptan-1-one
PubChem CID119695933
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name7-amino-1-[2-(4-methoxyphenyl)azepan-1-yl]heptan-1-one
SMILESCOc1ccc(C2CCCCCN2C(=O)CCCCCCN)cc1
InChIInChI=1S/C20H32N2O2/c1-24-18-13-11-17(12-14-18)19-9-5-4-8-16-22(19)20(23)10-6-2-3-7-15-21/h11-14,19H,2-10,15-16,21H2,1H3
InChIKeyHIRBRLMDDRHHBV-UHFFFAOYSA-N
XLogP4.05
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-amino-1-[2-(4-methoxyphenyl)azepan-1-yl]heptan-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

6-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one
CID 60936893
6-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride
CID 166174195
7-amino-1-(2-phenylazepan-1-yl)heptan-1-one
CID 119737777
1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one
CID 119695939
7-amino-1-[2-(4-fluorophenyl)piperidin-1-yl]heptan-1-one;hydrochloride
CID 119810095
3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 95575791
5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid
CID 60953629
4-(2-fluorophenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]butan-1-one
CID 60554330
6-amino-1-(2-phenylpyrrolidin-1-yl)hexan-1-one
CID 43579532
6-amino-1-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
CID 7296938
methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate
CID 95310586
3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 31797364

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-[2-(4-methoxyphenyl)azepan-1-yl]heptan-1-one?
The IUPAC name of 7-amino-1-[2-(4-methoxyphenyl)azepan-1-yl]heptan-1-one (CID 119695933) is 7-amino-1-[2-(4-methoxyphenyl)azepan-1-yl]heptan-1-one.
What is the SMILES notation for 7-amino-1-[2-(4-methoxyphenyl)azepan-1-yl]heptan-1-one?
The canonical SMILES for 7-amino-1-[2-(4-methoxyphenyl)azepan-1-yl]heptan-1-one is COc1ccc(C2CCCCCN2C(=O)CCCCCCN)cc1.
What is the InChIKey of 7-amino-1-[2-(4-methoxyphenyl)azepan-1-yl]heptan-1-one?
The InChIKey is HIRBRLMDDRHHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-24-18-13-11-17(12-14-18)19-9-5-4-8-16-22(19)20(23)10-6-2-3-7-15-21/h11-14,19H,2-10,15-16,21H2,1H3.
What are the key properties of 7-amino-1-[2-(4-methoxyphenyl)azepan-1-yl]heptan-1-one?
7-amino-1-[2-(4-methoxyphenyl)azepan-1-yl]heptan-1-one has a molecular weight of 332.49 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-[2-(4-methoxyphenyl)azepan-1-yl]heptan-1-one is sourced from PubChem (CID 119695933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).