(E)-N-[4-(phenylcarbamoylamino)phenyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide

C25H25N3O5 — CID 30779967

IUPAC(E)-N-[4-(phenylcarbamoylamino)phenyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)Nc1ccc(NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C25H25N3O5/c1-31-21-16-23(33-3)22(32-2)15-17(21)9-14-24(29)26-19-10-12-20(13-11-19)28-25(30)27-18-7-5-4-6-8-18/h4-16H,1-3H3,(H,26,29)(H2,27,28,30)/b14-9+
InChIKeyQBKAARZLHWRGIN-NTEUORMPSA-N
MW447.49 g/mol
LogP5.01
Rot. Bonds8

About (E)-N-[4-(phenylcarbamoylamino)phenyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[4-(phenylcarbamoylamino)phenyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 30779967) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is (E)-N-[4-(phenylcarbamoylamino)phenyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(phenylcarbamoylamino)phenyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID30779967
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name(E)-N-[4-(phenylcarbamoylamino)phenyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)Nc1ccc(NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C25H25N3O5/c1-31-21-16-23(33-3)22(32-2)15-17(21)9-14-24(29)26-19-10-12-20(13-11-19)28-25(30)27-18-7-5-4-6-8-18/h4-16H,1-3H3,(H,26,29)(H2,27,28,30)/b14-9+
InChIKeyQBKAARZLHWRGIN-NTEUORMPSA-N
XLogP5.01
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-phenyl-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 8713738
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613
(E)-N-(2-chlorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 9411298
2-[[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 6967475
(E)-3-(2,5-dimethoxyphenyl)-N-[4-(methylcarbamoylamino)phenyl]prop-2-enamide
CID 46518249
(E)-N-(4-iodophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 1308180
(E)-3-(2-hydroxy-4-methoxyphenyl)-N-phenylprop-2-enamide
CID 89317529
(E)-N-(3,4-dimethoxyphenyl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 7668851
(E)-N',N'-dibenzyl-3-(2,4,5-trimethoxyphenyl)prop-2-enehydrazide
CID 25490586
(E)-N-(3,5-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 9096903
(E)-3-(3-chloro-4-methoxyphenyl)-N-phenylprop-2-enamide
CID 51057386
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(phenylcarbamoylamino)phenyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(phenylcarbamoylamino)phenyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide (CID 30779967) is (E)-N-[4-(phenylcarbamoylamino)phenyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(phenylcarbamoylamino)phenyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(phenylcarbamoylamino)phenyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(OC)c(OC)cc1/C=C/C(=O)Nc1ccc(NC(=O)Nc2ccccc2)cc1.
What is the InChIKey of (E)-N-[4-(phenylcarbamoylamino)phenyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is QBKAARZLHWRGIN-NTEUORMPSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-31-21-16-23(33-3)22(32-2)15-17(21)9-14-24(29)26-19-10-12-20(13-11-19)28-25(30)27-18-7-5-4-6-8-18/h4-16H,1-3H3,(H,26,29)(H2,27,28,30)/b14-9+.
What are the key properties of (E)-N-[4-(phenylcarbamoylamino)phenyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[4-(phenylcarbamoylamino)phenyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 447.49 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(phenylcarbamoylamino)phenyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 30779967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).