3-(2-aminophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one

C20H29N3O2 — CID 120609365

IUPAC3-(2-aminophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one
SMILESNc1ccccc1CCC(=O)N1CCC(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C20H29N3O2/c21-18-6-2-1-5-17(18)7-8-19(24)23-13-9-16(10-14-23)15-20(25)22-11-3-4-12-22/h1-2,5-6,16H,3-4,7-15,21H2
InChIKeyGQUAELCAZKKPMB-UHFFFAOYSA-N
MW343.47 g/mol
LogP2.45
Rot. Bonds5

About 3-(2-aminophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one

3-(2-aminophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one (PubChem CID 120609365) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-aminophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one
PubChem CID120609365
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name3-(2-aminophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one
SMILESNc1ccccc1CCC(=O)N1CCC(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C20H29N3O2/c21-18-6-2-1-5-17(18)7-8-19(24)23-13-9-16(10-14-23)15-20(25)22-11-3-4-12-22/h1-2,5-6,16H,3-4,7-15,21H2
InChIKeyGQUAELCAZKKPMB-UHFFFAOYSA-N
XLogP2.45
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminophenyl)-1-(4-ethylpiperidin-1-yl)propan-1-one;hydrochloride
CID 120609548
3-(2-aminophenyl)-1-(4-methylazepan-1-yl)propan-1-one
CID 63625999
3-(2-aminophenyl)-1-(4,4-dimethylazepan-1-yl)propan-1-one
CID 65282012
3-(2-aminophenyl)-1-(4-tert-butylazepan-1-yl)propan-1-one
CID 120610844
3-(2-aminophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 114799225
3-(2-aminophenyl)-1-(4-ethenylpiperidin-1-yl)propan-1-one
CID 120610694
3-[1-[3-(2-aminophenyl)propanoyl]pyrrolidin-3-yl]propanoic acid
CID 107273313
1-[3-(2-aminophenyl)propanoyl]-N-methylpiperidine-3-carboxamide
CID 103197591
3-(2-aminophenyl)-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)propan-1-one
CID 107273470
3-(2-aminophenyl)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 120612951
3-(2-aminophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 120612307
3-(2-aminophenyl)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one
CID 107404224

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-aminophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one (CID 120609365) is 3-(2-aminophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-aminophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-aminophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one is Nc1ccccc1CCC(=O)N1CCC(CC(=O)N2CCCC2)CC1.
What is the InChIKey of 3-(2-aminophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one?
The InChIKey is GQUAELCAZKKPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c21-18-6-2-1-5-17(18)7-8-19(24)23-13-9-16(10-14-23)15-20(25)22-11-3-4-12-22/h1-2,5-6,16H,3-4,7-15,21H2.
What are the key properties of 3-(2-aminophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one?
3-(2-aminophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one has a molecular weight of 343.47 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 120609365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).