2-[[(2S)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-N-prop-2-enylbenzamide

C19H18BrFN2O3 — CID 38932839

IUPAC2-[[(2S)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccccc1NC(=O)[C@H](C)Oc1ccc(F)cc1Br
InChIInChI=1S/C19H18BrFN2O3/c1-3-10-22-19(25)14-6-4-5-7-16(14)23-18(24)12(2)26-17-9-8-13(21)11-15(17)20/h3-9,11-12H,1,10H2,2H3,(H,22,25)(H,23,24)/t12-/m0/s1
InChIKeyIHRNHPDFGDNMIM-LBPRGKRZSA-N
MW421.27 g/mol
LogP3.91
Rot. Bonds7

About 2-[[(2S)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-N-prop-2-enylbenzamide

2-[[(2S)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-N-prop-2-enylbenzamide (PubChem CID 38932839) has the molecular formula C19H18BrFN2O3 and a molecular weight of 421.27 g/mol. Its IUPAC name is 2-[[(2S)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name2-[[(2S)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-N-prop-2-enylbenzamide
PubChem CID38932839
Molecular FormulaC19H18BrFN2O3
Molecular Weight421.27 g/mol
Exact Mass420.05
IUPAC Name2-[[(2S)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccccc1NC(=O)[C@H](C)Oc1ccc(F)cc1Br
InChIInChI=1S/C19H18BrFN2O3/c1-3-10-22-19(25)14-6-4-5-7-16(14)23-18(24)12(2)26-17-9-8-13(21)11-15(17)20/h3-9,11-12H,1,10H2,2H3,(H,22,25)(H,23,24)/t12-/m0/s1
InChIKeyIHRNHPDFGDNMIM-LBPRGKRZSA-N
XLogP3.91
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.27
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(2S)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-N-prop-2-enylbenzamide 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

(2R)-2-(2-bromo-4-fluorophenoxy)-N-(2-chlorophenyl)propanamide
CID 8728698
2-[2-(4-chlorophenoxy)propanoylamino]-N-prop-2-enylbenzamide
CID 4944066
2-(2-bromo-4-fluorophenoxy)-N-[2-(ethylaminomethyl)phenyl]propanamide
CID 119439670
3-bromo-4-(2-methylpropoxy)-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide
CID 17351678
2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N-(3-methoxypropyl)benzamide
CID 17148367
3-bromo-4-ethoxy-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide
CID 17073804
2-[(3-fluorobenzoyl)amino]-N-prop-2-enylbenzamide
CID 6461650
2-[[(2S)-2-(2,4-difluorophenoxy)propanoyl]amino]benzamide
CID 42561609
(2R)-N-(2-acetylphenyl)-2-(2-bromo-4-methylphenoxy)propanamide
CID 8958059
N-(3-aminobutyl)-2-(2-bromo-4-fluorophenoxy)propanamide
CID 119496943
2-(2-bromo-4-fluorophenoxy)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 42990443
2-[(2-methylsulfanylbenzoyl)amino]-N-prop-2-enylbenzamide
CID 2228039

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-N-prop-2-enylbenzamide?
The IUPAC name of 2-[[(2S)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-N-prop-2-enylbenzamide (CID 38932839) is 2-[[(2S)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-N-prop-2-enylbenzamide.
What is the SMILES notation for 2-[[(2S)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-N-prop-2-enylbenzamide?
The canonical SMILES for 2-[[(2S)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)Oc1ccc(F)cc1Br.
What is the InChIKey of 2-[[(2S)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-N-prop-2-enylbenzamide?
The InChIKey is IHRNHPDFGDNMIM-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18BrFN2O3/c1-3-10-22-19(25)14-6-4-5-7-16(14)23-18(24)12(2)26-17-9-8-13(21)11-15(17)20/h3-9,11-12H,1,10H2,2H3,(H,22,25)(H,23,24)/t12-/m0/s1.
What are the key properties of 2-[[(2S)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-N-prop-2-enylbenzamide?
2-[[(2S)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-N-prop-2-enylbenzamide has a molecular weight of 421.27 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-N-prop-2-enylbenzamide is sourced from PubChem (CID 38932839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).