(E)-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]-3-phenylprop-2-enamide

C20H21N3O3 — CID 126006435

IUPAC(E)-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]-3-phenylprop-2-enamide
SMILESCC(C)C(=O)NNC(=O)c1ccccc1NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C20H21N3O3/c1-14(2)19(25)22-23-20(26)16-10-6-7-11-17(16)21-18(24)13-12-15-8-4-3-5-9-15/h3-14H,1-2H3,(H,21,24)(H,22,25)(H,23,26)/b13-12+
InChIKeyWBGFDRQZEWTJPP-OUKQBFOZSA-N
MW351.41 g/mol
LogP2.76
Rot. Bonds5

About (E)-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]-3-phenylprop-2-enamide

(E)-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]-3-phenylprop-2-enamide (PubChem CID 126006435) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (E)-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]-3-phenylprop-2-enamide
PubChem CID126006435
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(E)-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]-3-phenylprop-2-enamide
SMILESCC(C)C(=O)NNC(=O)c1ccccc1NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C20H21N3O3/c1-14(2)19(25)22-23-20(26)16-10-6-7-11-17(16)21-18(24)13-12-15-8-4-3-5-9-15/h3-14H,1-2H3,(H,21,24)(H,22,25)(H,23,26)/b13-12+
InChIKeyWBGFDRQZEWTJPP-OUKQBFOZSA-N
XLogP2.76
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-(3-phenylprop-2-enoylamino)benzamide
CID 5153514
2-(3-phenylprop-2-enoylamino)benzoate
CID 6935692
4-[[2-(3-phenylprop-2-enoylamino)benzoyl]amino]benzoic acid
CID 1230925
(E)-N-(2-acetamidophenyl)-3-phenylprop-2-enamide
CID 875192
N-[(4-methylphenyl)methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
CID 17320578
(E)-N-[2-(methylaminomethyl)phenyl]-3-phenylprop-2-enamide
CID 43601058
2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid
CID 54292145
N-butan-2-yl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 43013684
N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide
CID 34735632
N-[(2S)-butan-2-yl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 26706277
N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzamide
CID 26254416
4-bromo-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]benzamide
CID 126011313

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]-3-phenylprop-2-enamide (CID 126006435) is (E)-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]-3-phenylprop-2-enamide is CC(C)C(=O)NNC(=O)c1ccccc1NC(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]-3-phenylprop-2-enamide?
The InChIKey is WBGFDRQZEWTJPP-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-14(2)19(25)22-23-20(26)16-10-6-7-11-17(16)21-18(24)13-12-15-8-4-3-5-9-15/h3-14H,1-2H3,(H,21,24)(H,22,25)(H,23,26)/b13-12+.
What are the key properties of (E)-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]-3-phenylprop-2-enamide?
(E)-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]-3-phenylprop-2-enamide has a molecular weight of 351.41 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 126006435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).