1-[4-[2-[4-(3-aminophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidin-1-yl]propan-2-one

C21H31N3O — CID 89313324

IUPAC1-[4-[2-[4-(3-aminophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidin-1-yl]propan-2-one
SMILESCC(=O)CN1CCC(CCN2CC=C(c3cccc(N)c3)CC2)CC1
InChIInChI=1S/C21H31N3O/c1-17(25)16-24-11-6-18(7-12-24)5-10-23-13-8-19(9-14-23)20-3-2-4-21(22)15-20/h2-4,8,15,18H,5-7,9-14,16,22H2,1H3
InChIKeyKRHHOLGSZZLHJN-UHFFFAOYSA-N
MW341.50 g/mol
LogP3.05
Rot. Bonds6

About 1-[4-[2-[4-(3-aminophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidin-1-yl]propan-2-one

1-[4-[2-[4-(3-aminophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidin-1-yl]propan-2-one (PubChem CID 89313324) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is 1-[4-[2-[4-(3-aminophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidin-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-[2-[4-(3-aminophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidin-1-yl]propan-2-one
PubChem CID89313324
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name1-[4-[2-[4-(3-aminophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidin-1-yl]propan-2-one
SMILESCC(=O)CN1CCC(CCN2CC=C(c3cccc(N)c3)CC2)CC1
InChIInChI=1S/C21H31N3O/c1-17(25)16-24-11-6-18(7-12-24)5-10-23-13-8-19(9-14-23)20-3-2-4-21(22)15-20/h2-4,8,15,18H,5-7,9-14,16,22H2,1H3
InChIKeyKRHHOLGSZZLHJN-UHFFFAOYSA-N
XLogP3.05
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[2-[4-(3-aminophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidin-1-yl]propan-2-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

4-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]cyclohexan-1-one
CID 15101112
3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)aniline
CID 23273824
1-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride
CID 161300230
2-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide
CID 90752965
1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride
CID 141198642
4-[2-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexan-1-amine
CID 68812522
1-[4-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride
CID 157058108
4-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl]-4-cyanobutanamide
CID 91408417
4-(3-methylsulfonylphenyl)-1-propyl-3,6-dihydro-2H-pyridine;4-(3-methylsulfonylphenyl)-1-propylpiperidine
CID 158119172
N-(3-acetamidophenyl)-3-[4-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]propanamide
CID 50980552
3-amino-N-[2-(1-ethylpiperidin-4-yl)ethyl]benzamide;dihydrochloride
CID 119885053
2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanamine;hydrochloride
CID 131711213

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(3-aminophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidin-1-yl]propan-2-one?
The IUPAC name of 1-[4-[2-[4-(3-aminophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidin-1-yl]propan-2-one (CID 89313324) is 1-[4-[2-[4-(3-aminophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidin-1-yl]propan-2-one.
What is the SMILES notation for 1-[4-[2-[4-(3-aminophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidin-1-yl]propan-2-one?
The canonical SMILES for 1-[4-[2-[4-(3-aminophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidin-1-yl]propan-2-one is CC(=O)CN1CCC(CCN2CC=C(c3cccc(N)c3)CC2)CC1.
What is the InChIKey of 1-[4-[2-[4-(3-aminophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidin-1-yl]propan-2-one?
The InChIKey is KRHHOLGSZZLHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O/c1-17(25)16-24-11-6-18(7-12-24)5-10-23-13-8-19(9-14-23)20-3-2-4-21(22)15-20/h2-4,8,15,18H,5-7,9-14,16,22H2,1H3.
What are the key properties of 1-[4-[2-[4-(3-aminophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidin-1-yl]propan-2-one?
1-[4-[2-[4-(3-aminophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidin-1-yl]propan-2-one has a molecular weight of 341.50 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(3-aminophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidin-1-yl]propan-2-one is sourced from PubChem (CID 89313324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).