3-(2-aminophenyl)-1-(2-phenylazepan-1-yl)propan-1-one

C21H26N2O — CID 120609446

IUPAC3-(2-aminophenyl)-1-(2-phenylazepan-1-yl)propan-1-one
SMILESNc1ccccc1CCC(=O)N1CCCCCC1c1ccccc1
InChIInChI=1S/C21H26N2O/c22-19-12-7-6-9-17(19)14-15-21(24)23-16-8-2-5-13-20(23)18-10-3-1-4-11-18/h1,3-4,6-7,9-12,20H,2,5,8,13-16,22H2
InChIKeyDATSQDWCIFENBX-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.35
Rot. Bonds4

About 3-(2-aminophenyl)-1-(2-phenylazepan-1-yl)propan-1-one

3-(2-aminophenyl)-1-(2-phenylazepan-1-yl)propan-1-one (PubChem CID 120609446) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1-(2-phenylazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-aminophenyl)-1-(2-phenylazepan-1-yl)propan-1-one
PubChem CID120609446
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name3-(2-aminophenyl)-1-(2-phenylazepan-1-yl)propan-1-one
SMILESNc1ccccc1CCC(=O)N1CCCCCC1c1ccccc1
InChIInChI=1S/C21H26N2O/c22-19-12-7-6-9-17(19)14-15-21(24)23-16-8-2-5-13-20(23)18-10-3-1-4-11-18/h1,3-4,6-7,9-12,20H,2,5,8,13-16,22H2
InChIKeyDATSQDWCIFENBX-UHFFFAOYSA-N
XLogP4.35
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminophenyl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]propan-1-one
CID 120613233
3-(2-aminophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120613570
3-(2-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]propan-1-one;dihydrochloride
CID 120613264
3-(2-aminophenyl)-1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 120610436
7-amino-1-(2-phenylazepan-1-yl)heptan-1-one
CID 119737777
3-(2-aminophenyl)-1-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 120612623
3-(2-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)propan-1-one
CID 54885747
1-[3-(2-aminophenyl)propanoyl]-3-methylpiperidine-2-carboxylic acid
CID 107273461
N-[[1-[3-(2-aminophenyl)propanoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 120609023
1-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-(2-hydroxyphenyl)propan-1-one
CID 47064102
1-[3-(2-aminophenyl)propanoyl]-2-methylpiperidine-4-carboxylic acid
CID 107273458
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-phenylazepan-1-yl]propan-1-one
CID 97313178

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1-(2-phenylazepan-1-yl)propan-1-one?
The IUPAC name of 3-(2-aminophenyl)-1-(2-phenylazepan-1-yl)propan-1-one (CID 120609446) is 3-(2-aminophenyl)-1-(2-phenylazepan-1-yl)propan-1-one.
What is the SMILES notation for 3-(2-aminophenyl)-1-(2-phenylazepan-1-yl)propan-1-one?
The canonical SMILES for 3-(2-aminophenyl)-1-(2-phenylazepan-1-yl)propan-1-one is Nc1ccccc1CCC(=O)N1CCCCCC1c1ccccc1.
What is the InChIKey of 3-(2-aminophenyl)-1-(2-phenylazepan-1-yl)propan-1-one?
The InChIKey is DATSQDWCIFENBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c22-19-12-7-6-9-17(19)14-15-21(24)23-16-8-2-5-13-20(23)18-10-3-1-4-11-18/h1,3-4,6-7,9-12,20H,2,5,8,13-16,22H2.
What are the key properties of 3-(2-aminophenyl)-1-(2-phenylazepan-1-yl)propan-1-one?
3-(2-aminophenyl)-1-(2-phenylazepan-1-yl)propan-1-one has a molecular weight of 322.45 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-1-(2-phenylazepan-1-yl)propan-1-one is sourced from PubChem (CID 120609446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).