(Z)-N-(4-acetamidophenyl)-2-cyano-3-(pentylamino)prop-2-enamide

C17H22N4O2 — CID 108818603

IUPAC(Z)-N-(4-acetamidophenyl)-2-cyano-3-(pentylamino)prop-2-enamide
SMILESCCCCCN/C=C(/C#N)C(=O)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C17H22N4O2/c1-3-4-5-10-19-12-14(11-18)17(23)21-16-8-6-15(7-9-16)20-13(2)22/h6-9,12,19H,3-5,10H2,1-2H3,(H,20,22)(H,21,23)/b14-12-
InChIKeyPMGNNEWZPXWLSF-OWBHPGMISA-N
MW314.39 g/mol
LogP2.77
Rot. Bonds8

About (Z)-N-(4-acetamidophenyl)-2-cyano-3-(pentylamino)prop-2-enamide

(Z)-N-(4-acetamidophenyl)-2-cyano-3-(pentylamino)prop-2-enamide (PubChem CID 108818603) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (Z)-N-(4-acetamidophenyl)-2-cyano-3-(pentylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-acetamidophenyl)-2-cyano-3-(pentylamino)prop-2-enamide
PubChem CID108818603
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(Z)-N-(4-acetamidophenyl)-2-cyano-3-(pentylamino)prop-2-enamide
SMILESCCCCCN/C=C(/C#N)C(=O)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C17H22N4O2/c1-3-4-5-10-19-12-14(11-18)17(23)21-16-8-6-15(7-9-16)20-13(2)22/h6-9,12,19H,3-5,10H2,1-2H3,(H,20,22)(H,21,23)/b14-12-
InChIKeyPMGNNEWZPXWLSF-OWBHPGMISA-N
XLogP2.77
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(4-acetylphenyl)-3-(butylamino)-2-cyanoprop-2-enamide
CID 108856267
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(3-hydroxypropylamino)prop-2-enamide
CID 108818647
(Z)-N-(4-aminophenyl)-2-cyano-3-(propylamino)prop-2-enamide
CID 108817925
3-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]benzoic acid
CID 108816206
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(pentylamino)prop-2-enamide
CID 108825900
3-[[(Z)-3-(butylamino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819453
(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827337
(Z)-N-(4-chlorophenyl)-2-cyano-3-(3-hydroxypropylamino)prop-2-enamide
CID 108860826
3-(4-acetamidophenyl)-2-cyano-N-octylprop-2-enamide
CID 3562827
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(pentylamino)prop-2-enamide
CID 108825527
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-ethylanilino)prop-2-enamide
CID 108818617
(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 108851855

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-acetamidophenyl)-2-cyano-3-(pentylamino)prop-2-enamide?
The IUPAC name of (Z)-N-(4-acetamidophenyl)-2-cyano-3-(pentylamino)prop-2-enamide (CID 108818603) is (Z)-N-(4-acetamidophenyl)-2-cyano-3-(pentylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-acetamidophenyl)-2-cyano-3-(pentylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-(4-acetamidophenyl)-2-cyano-3-(pentylamino)prop-2-enamide is CCCCCN/C=C(/C#N)C(=O)Nc1ccc(NC(C)=O)cc1.
What is the InChIKey of (Z)-N-(4-acetamidophenyl)-2-cyano-3-(pentylamino)prop-2-enamide?
The InChIKey is PMGNNEWZPXWLSF-OWBHPGMISA-N. The full InChI is InChI=1S/C17H22N4O2/c1-3-4-5-10-19-12-14(11-18)17(23)21-16-8-6-15(7-9-16)20-13(2)22/h6-9,12,19H,3-5,10H2,1-2H3,(H,20,22)(H,21,23)/b14-12-.
What are the key properties of (Z)-N-(4-acetamidophenyl)-2-cyano-3-(pentylamino)prop-2-enamide?
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(pentylamino)prop-2-enamide has a molecular weight of 314.39 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-acetamidophenyl)-2-cyano-3-(pentylamino)prop-2-enamide is sourced from PubChem (CID 108818603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).