4-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-2-hydroxybenzamide

C22H25N3O3 — CID 67116038

IUPAC4-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-2-hydroxybenzamide
SMILESNCc1cccc(C2CCN(C(=O)C=Cc3ccc(C(N)=O)c(O)c3)CC2)c1
InChIInChI=1S/C22H25N3O3/c23-14-16-2-1-3-18(12-16)17-8-10-25(11-9-17)21(27)7-5-15-4-6-19(22(24)28)20(26)13-15/h1-7,12-13,17,26H,8-11,14,23H2,(H2,24,28)
InChIKeyGNBZWALWWUXCKJ-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.37
Rot. Bonds5

About 4-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-2-hydroxybenzamide

4-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-2-hydroxybenzamide (PubChem CID 67116038) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-2-hydroxybenzamide.

Molecular Properties

Compound Name4-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-2-hydroxybenzamide
PubChem CID67116038
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name4-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-2-hydroxybenzamide
SMILESNCc1cccc(C2CCN(C(=O)C=Cc3ccc(C(N)=O)c(O)c3)CC2)c1
InChIInChI=1S/C22H25N3O3/c23-14-16-2-1-3-18(12-16)17-8-10-25(11-9-17)21(27)7-5-15-4-6-19(22(24)28)20(26)13-15/h1-7,12-13,17,26H,8-11,14,23H2,(H2,24,28)
InChIKeyGNBZWALWWUXCKJ-UHFFFAOYSA-N
XLogP2.37
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-2-hydroxybenzamide 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

(E)-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 52933710
1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-en-1-one
CID 123347022
4-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-2-hydroxybenzamide
CID 67115123
1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3,4-dihydroxy-5-(hydroxymethyl)phenyl]prop-2-en-1-one
CID 123980055
(Z)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one
CID 90368492
4-[(1E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]buta-1,3-dienyl]benzene-1,2-diol
CID 118121003
(E)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one;ethane
CID 144547678
tert-butyl N-[[3-[1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate
CID 77492425
4-[3-(aminomethyl)phenyl]piperidine-1-carboxylic acid
CID 22266122
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxynaphthalen-2-yl)methanone
CID 23587338
2-ethyl-N-methoxy-4-[(E)-3-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 118121062
(E)-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-(4-cyclopropyl-3-hydroxyphenyl)prop-2-en-1-one;(E)-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-en-1-one;4-bromo-2-hydroxybenzoic acid;5-bromo-2-(2-hydroxypropan-2-yl)phenol;(E)-1-[4-(3-ethylphenyl)piperidin-1-yl]-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-en-1-one;(E)-4-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]but-3-en-2-one;(E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoic acid;methyl 4-bromo-2-hydroxybenzoate
CID 158764426

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-2-hydroxybenzamide?
The IUPAC name of 4-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-2-hydroxybenzamide (CID 67116038) is 4-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-2-hydroxybenzamide.
What is the SMILES notation for 4-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-2-hydroxybenzamide?
The canonical SMILES for 4-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-2-hydroxybenzamide is NCc1cccc(C2CCN(C(=O)C=Cc3ccc(C(N)=O)c(O)c3)CC2)c1.
What is the InChIKey of 4-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-2-hydroxybenzamide?
The InChIKey is GNBZWALWWUXCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c23-14-16-2-1-3-18(12-16)17-8-10-25(11-9-17)21(27)7-5-15-4-6-19(22(24)28)20(26)13-15/h1-7,12-13,17,26H,8-11,14,23H2,(H2,24,28).
What are the key properties of 4-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-2-hydroxybenzamide?
4-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-2-hydroxybenzamide has a molecular weight of 379.46 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-2-hydroxybenzamide is sourced from PubChem (CID 67116038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).