(Z)-3-(4-acetamidophenyl)-N-[(E)-(4-acetamidophenyl)methylideneamino]-2-cyanoprop-2-enamide

C21H19N5O3 — CID 5339725

IUPAC(Z)-3-(4-acetamidophenyl)-N-[(E)-(4-acetamidophenyl)methylideneamino]-2-cyanoprop-2-enamide
SMILESCC(=O)Nc1ccc(/C=C(/C#N)C(=O)N/N=C/c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C21H19N5O3/c1-14(27)24-19-7-3-16(4-8-19)11-18(12-22)21(29)26-23-13-17-5-9-20(10-6-17)25-15(2)28/h3-11,13H,1-2H3,(H,24,27)(H,25,28)(H,26,29)/b18-11-,23-13+
InChIKeyCXJAHKAJBSCQMY-WJBQSONESA-N
MW389.42 g/mol
LogP2.66
Rot. Bonds6

About (Z)-3-(4-acetamidophenyl)-N-[(E)-(4-acetamidophenyl)methylideneamino]-2-cyanoprop-2-enamide

(Z)-3-(4-acetamidophenyl)-N-[(E)-(4-acetamidophenyl)methylideneamino]-2-cyanoprop-2-enamide (PubChem CID 5339725) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is (Z)-3-(4-acetamidophenyl)-N-[(E)-(4-acetamidophenyl)methylideneamino]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-acetamidophenyl)-N-[(E)-(4-acetamidophenyl)methylideneamino]-2-cyanoprop-2-enamide
PubChem CID5339725
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name(Z)-3-(4-acetamidophenyl)-N-[(E)-(4-acetamidophenyl)methylideneamino]-2-cyanoprop-2-enamide
SMILESCC(=O)Nc1ccc(/C=C(/C#N)C(=O)N/N=C/c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C21H19N5O3/c1-14(27)24-19-7-3-16(4-8-19)11-18(12-22)21(29)26-23-13-17-5-9-20(10-6-17)25-15(2)28/h3-11,13H,1-2H3,(H,24,27)(H,25,28)(H,26,29)/b18-11-,23-13+
InChIKeyCXJAHKAJBSCQMY-WJBQSONESA-N
XLogP2.66
TPSA123.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-acetamidophenyl)-N-[(E)-(4-acetamidophenyl)methylideneamino]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(4-acetamidophenyl)-N-[(E)-(4-acetamidophenyl)methylideneamino]-2-cyanoprop-2-enamide (CID 5339725) is (Z)-3-(4-acetamidophenyl)-N-[(E)-(4-acetamidophenyl)methylideneamino]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(4-acetamidophenyl)-N-[(E)-(4-acetamidophenyl)methylideneamino]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(4-acetamidophenyl)-N-[(E)-(4-acetamidophenyl)methylideneamino]-2-cyanoprop-2-enamide is CC(=O)Nc1ccc(/C=C(/C#N)C(=O)N/N=C/c2ccc(NC(C)=O)cc2)cc1.
What is the InChIKey of (Z)-3-(4-acetamidophenyl)-N-[(E)-(4-acetamidophenyl)methylideneamino]-2-cyanoprop-2-enamide?
The InChIKey is CXJAHKAJBSCQMY-WJBQSONESA-N. The full InChI is InChI=1S/C21H19N5O3/c1-14(27)24-19-7-3-16(4-8-19)11-18(12-22)21(29)26-23-13-17-5-9-20(10-6-17)25-15(2)28/h3-11,13H,1-2H3,(H,24,27)(H,25,28)(H,26,29)/b18-11-,23-13+.
What are the key properties of (Z)-3-(4-acetamidophenyl)-N-[(E)-(4-acetamidophenyl)methylideneamino]-2-cyanoprop-2-enamide?
(Z)-3-(4-acetamidophenyl)-N-[(E)-(4-acetamidophenyl)methylideneamino]-2-cyanoprop-2-enamide has a molecular weight of 389.42 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-acetamidophenyl)-N-[(E)-(4-acetamidophenyl)methylideneamino]-2-cyanoprop-2-enamide is sourced from PubChem (CID 5339725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).