4-[(E)-3-[1-(4-methoxyphenyl)propylamino]-3-oxoprop-1-enyl]-N-methylbenzamide

C21H24N2O3 — CID 134002714

IUPAC4-[(E)-3-[1-(4-methoxyphenyl)propylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCCC(NC(=O)/C=C/c1ccc(C(=O)NC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C21H24N2O3/c1-4-19(16-10-12-18(26-3)13-11-16)23-20(24)14-7-15-5-8-17(9-6-15)21(25)22-2/h5-14,19H,4H2,1-3H3,(H,22,25)(H,23,24)/b14-7+
InChIKeyNJIRGLNJSRQNOD-VGOFMYFVSA-N
MW352.43 g/mol
LogP3.34
Rot. Bonds7

About 4-[(E)-3-[1-(4-methoxyphenyl)propylamino]-3-oxoprop-1-enyl]-N-methylbenzamide

4-[(E)-3-[1-(4-methoxyphenyl)propylamino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 134002714) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 4-[(E)-3-[1-(4-methoxyphenyl)propylamino]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-[1-(4-methoxyphenyl)propylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
PubChem CID134002714
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name4-[(E)-3-[1-(4-methoxyphenyl)propylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCCC(NC(=O)/C=C/c1ccc(C(=O)NC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C21H24N2O3/c1-4-19(16-10-12-18(26-3)13-11-16)23-20(24)14-7-15-5-8-17(9-6-15)21(25)22-2/h5-14,19H,4H2,1-3H3,(H,22,25)(H,23,24)/b14-7+
InChIKeyNJIRGLNJSRQNOD-VGOFMYFVSA-N
XLogP3.34
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,5-dimethoxyphenyl)-N-[1-(4-methoxyphenyl)propyl]prop-2-enamide
CID 18090461
(E)-N-[1-(4-methoxyphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 43916276
(E)-N-[(1R)-1-(3,4-dimethylphenyl)propyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 99996750
4-methoxy-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 43904504
4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134034315
(E)-3-(3,5-dimethoxyphenyl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 9091058
(E)-3-(4-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]prop-2-enamide
CID 28579102
(E)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylprop-2-enamide
CID 28576382
(E)-3-(4-fluorophenyl)-N-(1-phenylpropyl)prop-2-enamide
CID 17327962
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide
CID 55908765
3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[1-(4-bromophenyl)propyl]prop-2-enamide
CID 76854317
4-[(E)-3-[[[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 42947503

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[1-(4-methoxyphenyl)propylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The IUPAC name of 4-[(E)-3-[1-(4-methoxyphenyl)propylamino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 134002714) is 4-[(E)-3-[1-(4-methoxyphenyl)propylamino]-3-oxoprop-1-enyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(E)-3-[1-(4-methoxyphenyl)propylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The canonical SMILES for 4-[(E)-3-[1-(4-methoxyphenyl)propylamino]-3-oxoprop-1-enyl]-N-methylbenzamide is CCC(NC(=O)/C=C/c1ccc(C(=O)NC)cc1)c1ccc(OC)cc1.
What is the InChIKey of 4-[(E)-3-[1-(4-methoxyphenyl)propylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The InChIKey is NJIRGLNJSRQNOD-VGOFMYFVSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-4-19(16-10-12-18(26-3)13-11-16)23-20(24)14-7-15-5-8-17(9-6-15)21(25)22-2/h5-14,19H,4H2,1-3H3,(H,22,25)(H,23,24)/b14-7+.
What are the key properties of 4-[(E)-3-[1-(4-methoxyphenyl)propylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
4-[(E)-3-[1-(4-methoxyphenyl)propylamino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 352.43 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[1-(4-methoxyphenyl)propylamino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 134002714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).