N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-fluorophenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]acetamide

C27H26FN3O4 — CID 46056381

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-fluorophenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]acetamide
SMILESC=CCNC(=O)N(Cc1ccc(F)cc1)c1cccc(CC(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C27H26FN3O4/c1-2-12-29-27(33)31(17-19-6-9-22(28)10-7-19)23-5-3-4-20(13-23)15-26(32)30-16-21-8-11-24-25(14-21)35-18-34-24/h2-11,13-14H,1,12,15-18H2,(H,29,33)(H,30,32)
InChIKeyHJQROERLJOCXMT-UHFFFAOYSA-N
MW475.52 g/mol
LogP4.32
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-fluorophenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-fluorophenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]acetamide (PubChem CID 46056381) has the molecular formula C27H26FN3O4 and a molecular weight of 475.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-fluorophenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-fluorophenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]acetamide
PubChem CID46056381
Molecular FormulaC27H26FN3O4
Molecular Weight475.52 g/mol
Exact Mass475.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-fluorophenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]acetamide
SMILESC=CCNC(=O)N(Cc1ccc(F)cc1)c1cccc(CC(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C27H26FN3O4/c1-2-12-29-27(33)31(17-19-6-9-22(28)10-7-19)23-5-3-4-20(13-23)15-26(32)30-16-21-8-11-24-25(14-21)35-18-34-24/h2-11,13-14H,1,12,15-18H2,(H,29,33)(H,30,32)
InChIKeyHJQROERLJOCXMT-UHFFFAOYSA-N
XLogP4.32
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-fluorophenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]acetamide 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

2-[3-[(4-fluorophenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]-N-(furan-2-ylmethyl)acetamide
CID 42859183
N-(cyclopropylmethyl)-2-[3-[(4-fluorophenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]acetamide
CID 46056385
N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-benzyl-3-phenylprop-2-enamide
CID 71957930
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-benzylanilino)acetamide
CID 108998861
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide
CID 108947217
N-[4-[[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methyl]phenyl]-4-fluorobenzamide
CID 166205185
N-benzyl-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 71957937
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide
CID 108997703
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-fluoro-1H-indol-3-yl)acetamide
CID 112513932
N-benzyl-N-[3-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]furan-2-carboxamide
CID 46056418
N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 46057164
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonylacetamide
CID 39083640

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-fluorophenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-fluorophenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]acetamide (CID 46056381) is N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-fluorophenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-fluorophenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-fluorophenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]acetamide is C=CCNC(=O)N(Cc1ccc(F)cc1)c1cccc(CC(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-fluorophenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]acetamide?
The InChIKey is HJQROERLJOCXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O4/c1-2-12-29-27(33)31(17-19-6-9-22(28)10-7-19)23-5-3-4-20(13-23)15-26(32)30-16-21-8-11-24-25(14-21)35-18-34-24/h2-11,13-14H,1,12,15-18H2,(H,29,33)(H,30,32).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-fluorophenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-fluorophenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]acetamide has a molecular weight of 475.52 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-fluorophenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]acetamide is sourced from PubChem (CID 46056381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).