[1-(2-aminoethyl)-5-benzoylcyclohexa-2,4-dien-1-yl]-[(3R)-piperidin-3-yl]methanone

C21H26N2O2 — CID 25100377

IUPAC[1-(2-aminoethyl)-5-benzoylcyclohexa-2,4-dien-1-yl]-[(3R)-piperidin-3-yl]methanone
SMILESNCCC1(C(=O)[C@@H]2CCCNC2)C=CC=C(C(=O)c2ccccc2)C1
InChIInChI=1S/C21H26N2O2/c22-12-11-21(20(25)18-9-5-13-23-15-18)10-4-8-17(14-21)19(24)16-6-2-1-3-7-16/h1-4,6-8,10,18,23H,5,9,11-15,22H2/t18-,21?/m1/s1
InChIKeyYIINZIQLVOEBKL-ITUIMRKVSA-N
MW338.45 g/mol
LogP2.66
Rot. Bonds6

About [1-(2-aminoethyl)-5-benzoylcyclohexa-2,4-dien-1-yl]-[(3R)-piperidin-3-yl]methanone

[1-(2-aminoethyl)-5-benzoylcyclohexa-2,4-dien-1-yl]-[(3R)-piperidin-3-yl]methanone (PubChem CID 25100377) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is [1-(2-aminoethyl)-5-benzoylcyclohexa-2,4-dien-1-yl]-[(3R)-piperidin-3-yl]methanone.

Molecular Properties

Compound Name[1-(2-aminoethyl)-5-benzoylcyclohexa-2,4-dien-1-yl]-[(3R)-piperidin-3-yl]methanone
PubChem CID25100377
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name[1-(2-aminoethyl)-5-benzoylcyclohexa-2,4-dien-1-yl]-[(3R)-piperidin-3-yl]methanone
SMILESNCCC1(C(=O)[C@@H]2CCCNC2)C=CC=C(C(=O)c2ccccc2)C1
InChIInChI=1S/C21H26N2O2/c22-12-11-21(20(25)18-9-5-13-23-15-18)10-4-8-17(14-21)19(24)16-6-2-1-3-7-16/h1-4,6-8,10,18,23H,5,9,11-15,22H2/t18-,21?/m1/s1
InChIKeyYIINZIQLVOEBKL-ITUIMRKVSA-N
XLogP2.66
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [1-(2-aminoethyl)-5-benzoylcyclohexa-2,4-dien-1-yl]-[(3R)-piperidin-3-yl]methanone 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-(4-Fluorobenzoyl)piperidine
CID 2724440
Phenyl(piperidin-4-yl)methanone
CID 226102
4-(4-Methylbenzoyl)piperidine hydrochloride
CID 2740817
Cambridge id 5314153
CID 2841053
p-Fluorophenyl 4-piperidyl ketone hydrochloride
CID 3084438
Buronil
CID 15386
Phenyl-[1-(4-phenyl-butyl)-piperidin-4-yl]-methanone
CID 10018996
5-oxo-5-phenyl-N-(2-phenylethyl)pentanamide
CID 20969092
4-(4-(p-Fluorobenzoyl)piperidino)-4'-fluorobutyrophenone hydrochloride
CID 32592
4-Benzoylpiperidine hydrochloride
CID 2724437
2-(6-Phenacylpiperidin-2-yl)-1-phenylethanone
CID 417889
Norlobelanine
CID 12311086

Frequently Asked Questions

What is the IUPAC name of [1-(2-aminoethyl)-5-benzoylcyclohexa-2,4-dien-1-yl]-[(3R)-piperidin-3-yl]methanone?
The IUPAC name of [1-(2-aminoethyl)-5-benzoylcyclohexa-2,4-dien-1-yl]-[(3R)-piperidin-3-yl]methanone (CID 25100377) is [1-(2-aminoethyl)-5-benzoylcyclohexa-2,4-dien-1-yl]-[(3R)-piperidin-3-yl]methanone.
What is the SMILES notation for [1-(2-aminoethyl)-5-benzoylcyclohexa-2,4-dien-1-yl]-[(3R)-piperidin-3-yl]methanone?
The canonical SMILES for [1-(2-aminoethyl)-5-benzoylcyclohexa-2,4-dien-1-yl]-[(3R)-piperidin-3-yl]methanone is NCCC1(C(=O)[C@@H]2CCCNC2)C=CC=C(C(=O)c2ccccc2)C1.
What is the InChIKey of [1-(2-aminoethyl)-5-benzoylcyclohexa-2,4-dien-1-yl]-[(3R)-piperidin-3-yl]methanone?
The InChIKey is YIINZIQLVOEBKL-ITUIMRKVSA-N. The full InChI is InChI=1S/C21H26N2O2/c22-12-11-21(20(25)18-9-5-13-23-15-18)10-4-8-17(14-21)19(24)16-6-2-1-3-7-16/h1-4,6-8,10,18,23H,5,9,11-15,22H2/t18-,21?/m1/s1.
What are the key properties of [1-(2-aminoethyl)-5-benzoylcyclohexa-2,4-dien-1-yl]-[(3R)-piperidin-3-yl]methanone?
[1-(2-aminoethyl)-5-benzoylcyclohexa-2,4-dien-1-yl]-[(3R)-piperidin-3-yl]methanone has a molecular weight of 338.45 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-aminoethyl)-5-benzoylcyclohexa-2,4-dien-1-yl]-[(3R)-piperidin-3-yl]methanone is sourced from PubChem (CID 25100377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).