N-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide

C23H18N2O4 — CID 34979188

IUPACN-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(/C=C/c1ccccc1)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H18N2O4/c26-22(12-9-16-5-2-1-3-6-16)24-18-7-4-8-19(14-18)25-23(27)17-10-11-20-21(13-17)29-15-28-20/h1-14H,15H2,(H,24,26)(H,25,27)/b12-9+
InChIKeyJKHPYHKYBUTGLB-FMIVXFBMSA-N
MW386.41 g/mol
LogP4.32
Rot. Bonds5

About N-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide

N-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 34979188) has the molecular formula C23H18N2O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is N-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID34979188
Molecular FormulaC23H18N2O4
Molecular Weight386.41 g/mol
Exact Mass386.13
IUPAC NameN-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(/C=C/c1ccccc1)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H18N2O4/c26-22(12-9-16-5-2-1-3-6-16)24-18-7-4-8-19(14-18)25-23(27)17-10-11-20-21(13-17)29-15-28-20/h1-14H,15H2,(H,24,26)(H,25,27)/b12-9+
InChIKeyJKHPYHKYBUTGLB-FMIVXFBMSA-N
XLogP4.32
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide
CID 4106400
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylprop-2-enamide
CID 732540
3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-pyridin-2-ylbenzamide
CID 126798212
N-[3-(2-methylpropanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 969062
N-[3-(propanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 647324
methyl 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]benzoate
CID 692726
methyl 2-[[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetate
CID 55962401
(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 692455
(E)-N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 22779668
N-naphthalen-2-yl-1,3-benzodioxole-5-carboxamide
CID 959403
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 742699
N-[4-[(3-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1092870

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide (CID 34979188) is N-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide is O=C(/C=C/c1ccccc1)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is JKHPYHKYBUTGLB-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H18N2O4/c26-22(12-9-16-5-2-1-3-6-16)24-18-7-4-8-19(14-18)25-23(27)17-10-11-20-21(13-17)29-15-28-20/h1-14H,15H2,(H,24,26)(H,25,27)/b12-9+.
What are the key properties of N-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 386.41 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 34979188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).