(E)-3-(2-cyanophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]prop-2-enamide

C25H22N4O2 — CID 55962874

IUPAC(E)-3-(2-cyanophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]prop-2-enamide
SMILESCC(NC(=O)/C=C/c1ccccc1C#N)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C25H22N4O2/c1-18(27-24(30)16-13-20-7-5-6-8-21(20)17-26)19-11-14-23(15-12-19)29-25(31)28-22-9-3-2-4-10-22/h2-16,18H,1H3,(H,27,30)(H2,28,29,31)/b16-13+
InChIKeyFPJAZUUVSRSXEK-DTQAZKPQSA-N
MW410.48 g/mol
LogP5.09
Rot. Bonds6

About (E)-3-(2-cyanophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]prop-2-enamide

(E)-3-(2-cyanophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]prop-2-enamide (PubChem CID 55962874) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is (E)-3-(2-cyanophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-cyanophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]prop-2-enamide
PubChem CID55962874
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name(E)-3-(2-cyanophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]prop-2-enamide
SMILESCC(NC(=O)/C=C/c1ccccc1C#N)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C25H22N4O2/c1-18(27-24(30)16-13-20-7-5-6-8-21(20)17-26)19-11-14-23(15-12-19)29-25(31)28-22-9-3-2-4-10-22/h2-16,18H,1H3,(H,27,30)(H2,28,29,31)/b16-13+
InChIKeyFPJAZUUVSRSXEK-DTQAZKPQSA-N
XLogP5.09
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 55.09
H-Bond Donors ≤ 53
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-(2-fluorophenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315117
4-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-N-(2-methylbutan-2-yl)benzamide
CID 55892218
3-(2-fluorophenyl)-N-[1-(4-propan-2-ylphenyl)ethyl]prop-2-enamide
CID 4634324
(Z)-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]but-2-enediamide
CID 98573401
3-acetamido-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]benzamide
CID 55728026
N-[4-[1-[[(E)-3-naphthalen-1-ylprop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 46595068
3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7074355
(2S)-2-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoic acid
CID 45112021
4-(methylamino)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]butanamide
CID 119721996
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylurea
CID 27868374
N-[4-[1-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 46468236
1-[4-(2,6-dicyanophenoxy)phenyl]-3-phenylurea
CID 2805877

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-cyanophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-cyanophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]prop-2-enamide (CID 55962874) is (E)-3-(2-cyanophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-cyanophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-cyanophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]prop-2-enamide is CC(NC(=O)/C=C/c1ccccc1C#N)c1ccc(NC(=O)Nc2ccccc2)cc1.
What is the InChIKey of (E)-3-(2-cyanophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]prop-2-enamide?
The InChIKey is FPJAZUUVSRSXEK-DTQAZKPQSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-18(27-24(30)16-13-20-7-5-6-8-21(20)17-26)19-11-14-23(15-12-19)29-25(31)28-22-9-3-2-4-10-22/h2-16,18H,1H3,(H,27,30)(H2,28,29,31)/b16-13+.
What are the key properties of (E)-3-(2-cyanophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]prop-2-enamide?
(E)-3-(2-cyanophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]prop-2-enamide has a molecular weight of 410.48 g/mol, XLogP of 5.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-cyanophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 55962874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).