(Z)-N-(4-acetylphenyl)-3-(butylamino)-2-cyanoprop-2-enamide

C16H19N3O2 — CID 108856267

IUPAC(Z)-N-(4-acetylphenyl)-3-(butylamino)-2-cyanoprop-2-enamide
SMILESCCCCN/C=C(/C#N)C(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C16H19N3O2/c1-3-4-9-18-11-14(10-17)16(21)19-15-7-5-13(6-8-15)12(2)20/h5-8,11,18H,3-4,9H2,1-2H3,(H,19,21)/b14-11-
InChIKeyUJKMTGCVVKVGFL-KAMYIIQDSA-N
MW285.35 g/mol
LogP2.62
Rot. Bonds7

About (Z)-N-(4-acetylphenyl)-3-(butylamino)-2-cyanoprop-2-enamide

(Z)-N-(4-acetylphenyl)-3-(butylamino)-2-cyanoprop-2-enamide (PubChem CID 108856267) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is (Z)-N-(4-acetylphenyl)-3-(butylamino)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-acetylphenyl)-3-(butylamino)-2-cyanoprop-2-enamide
PubChem CID108856267
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name(Z)-N-(4-acetylphenyl)-3-(butylamino)-2-cyanoprop-2-enamide
SMILESCCCCN/C=C(/C#N)C(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C16H19N3O2/c1-3-4-9-18-11-14(10-17)16(21)19-15-7-5-13(6-8-15)12(2)20/h5-8,11,18H,3-4,9H2,1-2H3,(H,19,21)/b14-11-
InChIKeyUJKMTGCVVKVGFL-KAMYIIQDSA-N
XLogP2.62
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.62
H-Bond Donors ≤ 52
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-acetamidophenyl)-2-cyano-3-(pentylamino)prop-2-enamide
CID 108818603
(Z)-N-(4-acetylphenyl)-2-cyano-3-(methylamino)prop-2-enamide
CID 108856416
(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
4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108856239
3-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]benzoic acid
CID 108816206
(Z)-N-(4-acetylphenyl)-3-[(2-bromophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108856549
(Z)-N-(4-acetylphenyl)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide
CID 108856562
3-[[(Z)-3-(butylamino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819453
(Z)-N-(4-acetylphenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108856550
(Z)-N-(4-chlorophenyl)-2-cyano-3-(3-hydroxypropylamino)prop-2-enamide
CID 108860826
(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827337

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-acetylphenyl)-3-(butylamino)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-(4-acetylphenyl)-3-(butylamino)-2-cyanoprop-2-enamide (CID 108856267) is (Z)-N-(4-acetylphenyl)-3-(butylamino)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-(4-acetylphenyl)-3-(butylamino)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-(4-acetylphenyl)-3-(butylamino)-2-cyanoprop-2-enamide is CCCCN/C=C(/C#N)C(=O)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of (Z)-N-(4-acetylphenyl)-3-(butylamino)-2-cyanoprop-2-enamide?
The InChIKey is UJKMTGCVVKVGFL-KAMYIIQDSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-3-4-9-18-11-14(10-17)16(21)19-15-7-5-13(6-8-15)12(2)20/h5-8,11,18H,3-4,9H2,1-2H3,(H,19,21)/b14-11-.
What are the key properties of (Z)-N-(4-acetylphenyl)-3-(butylamino)-2-cyanoprop-2-enamide?
(Z)-N-(4-acetylphenyl)-3-(butylamino)-2-cyanoprop-2-enamide has a molecular weight of 285.35 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-acetylphenyl)-3-(butylamino)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108856267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).