(Z)-3-(4-butylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide

C21H23N3O — CID 108858490

IUPAC(Z)-3-(4-butylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
SMILESCCCCc1ccc(N/C=C(/C#N)C(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C21H23N3O/c1-3-4-7-17-9-11-19(12-10-17)23-15-18(14-22)21(25)24-20-8-5-6-16(2)13-20/h5-6,8-13,15,23H,3-4,7H2,1-2H3,(H,24,25)/b18-15-
InChIKeyCROICUMCIIBSGA-SDXDJHTJSA-N
MW333.44 g/mol
LogP4.80
Rot. Bonds7

About (Z)-3-(4-butylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide

(Z)-3-(4-butylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide (PubChem CID 108858490) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is (Z)-3-(4-butylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-butylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
PubChem CID108858490
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name(Z)-3-(4-butylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
SMILESCCCCc1ccc(N/C=C(/C#N)C(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C21H23N3O/c1-3-4-7-17-9-11-19(12-10-17)23-15-18(14-22)21(25)24-20-8-5-6-16(2)13-20/h5-6,8-13,15,23H,3-4,7H2,1-2H3,(H,24,25)/b18-15-
InChIKeyCROICUMCIIBSGA-SDXDJHTJSA-N
XLogP4.80
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-anilino-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828138
(Z)-3-(4-anilinoanilino)-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828170
(Z)-3-(4-bromoanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858457
(Z)-3-(4-butylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850667
(Z)-N-(4-butylphenyl)-2-cyano-3-(2,4-dimethylanilino)prop-2-enamide
CID 108828093
(Z)-N-(4-butylphenyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide
CID 108828074
(Z)-3-(4-butylanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822421
[4-[[(Z)-3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
CID 108828193
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-(3-methylphenyl)prop-2-enamide
CID 108858599
(Z)-N-(4-butylphenyl)-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108828196
(Z)-N-(4-butylphenyl)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide
CID 108828157
(Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858474

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-butylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(4-butylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide (CID 108858490) is (Z)-3-(4-butylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-butylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(4-butylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide is CCCCc1ccc(N/C=C(/C#N)C(=O)Nc2cccc(C)c2)cc1.
What is the InChIKey of (Z)-3-(4-butylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide?
The InChIKey is CROICUMCIIBSGA-SDXDJHTJSA-N. The full InChI is InChI=1S/C21H23N3O/c1-3-4-7-17-9-11-19(12-10-17)23-15-18(14-22)21(25)24-20-8-5-6-16(2)13-20/h5-6,8-13,15,23H,3-4,7H2,1-2H3,(H,24,25)/b18-15-.
What are the key properties of (Z)-3-(4-butylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide?
(Z)-3-(4-butylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide has a molecular weight of 333.44 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-butylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108858490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).