(E)-3-(4-acetamidophenyl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]prop-2-enamide

C21H22N4O3 — CID 46537448

IUPAC(E)-3-(4-acetamidophenyl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]prop-2-enamide
SMILESC=CCNC(=O)Nc1ccc(NC(=O)/C=C/c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C21H22N4O3/c1-3-14-22-21(28)25-19-11-9-18(10-12-19)24-20(27)13-6-16-4-7-17(8-5-16)23-15(2)26/h3-13H,1,14H2,2H3,(H,23,26)(H,24,27)(H2,22,25,28)/b13-6+
InChIKeyBXWHIGXYEJAICK-AWNIVKPZSA-N
MW378.43 g/mol
LogP3.60
Rot. Bonds7

About (E)-3-(4-acetamidophenyl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]prop-2-enamide

(E)-3-(4-acetamidophenyl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]prop-2-enamide (PubChem CID 46537448) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is (E)-3-(4-acetamidophenyl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-acetamidophenyl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]prop-2-enamide
PubChem CID46537448
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name(E)-3-(4-acetamidophenyl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]prop-2-enamide
SMILESC=CCNC(=O)Nc1ccc(NC(=O)/C=C/c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C21H22N4O3/c1-3-14-22-21(28)25-19-11-9-18(10-12-19)24-20(27)13-6-16-4-7-17(8-5-16)23-15(2)26/h3-13H,1,14H2,2H3,(H,23,26)(H,24,27)(H2,22,25,28)/b13-6+
InChIKeyBXWHIGXYEJAICK-AWNIVKPZSA-N
XLogP3.60
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-acetamidophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 7731956
2-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N-prop-2-enylbenzamide
CID 34747616
(E)-3-(4-acetamidophenyl)-N-methylprop-2-enamide
CID 47142125
4-[(E)-3-(4-acetamidoanilino)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134040656
1-(4-hydroxyphenyl)-3-prop-2-enylurea
CID 67731511
N-[4-[(1Z,4E)-5-(4-acetamidophenyl)-3-oxopenta-1,4-dienyl]phenyl]acetamide
CID 92840931
1-(4-aminophenyl)-3-prop-2-enylurea
CID 47002126
(E)-3-(4-acetamidophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 51339871
3-(4-methylphenyl)-N-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 4952517
(E)-3-(4-fluorophenyl)-N-prop-2-enylprop-2-enamide
CID 6143200
3-(3,4-dichlorophenyl)-N-prop-2-enylprop-2-enamide
CID 2933752
(E)-3-(4-acetamidophenyl)-N-(3-bromophenyl)prop-2-enamide
CID 35437293

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-acetamidophenyl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-acetamidophenyl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]prop-2-enamide (CID 46537448) is (E)-3-(4-acetamidophenyl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-acetamidophenyl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-acetamidophenyl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]prop-2-enamide is C=CCNC(=O)Nc1ccc(NC(=O)/C=C/c2ccc(NC(C)=O)cc2)cc1.
What is the InChIKey of (E)-3-(4-acetamidophenyl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]prop-2-enamide?
The InChIKey is BXWHIGXYEJAICK-AWNIVKPZSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-3-14-22-21(28)25-19-11-9-18(10-12-19)24-20(27)13-6-16-4-7-17(8-5-16)23-15(2)26/h3-13H,1,14H2,2H3,(H,23,26)(H,24,27)(H2,22,25,28)/b13-6+.
What are the key properties of (E)-3-(4-acetamidophenyl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]prop-2-enamide?
(E)-3-(4-acetamidophenyl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]prop-2-enamide has a molecular weight of 378.43 g/mol, XLogP of 3.60, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-acetamidophenyl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]prop-2-enamide is sourced from PubChem (CID 46537448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).