(Z)-3-(4-butylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide

C23H27N3O — CID 108850667

IUPAC(Z)-3-(4-butylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
SMILESCCCCc1ccc(N/C=C(/C#N)C(=O)Nc2c(C)cccc2CC)cc1
InChIInChI=1S/C23H27N3O/c1-4-6-9-18-11-13-21(14-12-18)25-16-20(15-24)23(27)26-22-17(3)8-7-10-19(22)5-2/h7-8,10-14,16,25H,4-6,9H2,1-3H3,(H,26,27)/b20-16-
InChIKeyDELFLCARLRTNJD-SILNSSARSA-N
MW361.49 g/mol
LogP5.36
Rot. Bonds8

About (Z)-3-(4-butylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide

(Z)-3-(4-butylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide (PubChem CID 108850667) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is (Z)-3-(4-butylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-butylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
PubChem CID108850667
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name(Z)-3-(4-butylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
SMILESCCCCc1ccc(N/C=C(/C#N)C(=O)Nc2c(C)cccc2CC)cc1
InChIInChI=1S/C23H27N3O/c1-4-6-9-18-11-13-21(14-12-18)25-16-20(15-24)23(27)26-22-17(3)8-7-10-19(22)5-2/h7-8,10-14,16,25H,4-6,9H2,1-3H3,(H,26,27)/b20-16-
InChIKeyDELFLCARLRTNJD-SILNSSARSA-N
XLogP5.36
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 55.36
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)-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
(Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850848
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(4-sulfamoylanilino)prop-2-enamide
CID 108850704
(Z)-3-anilino-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828138
(Z)-3-(4-butylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858490
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(4-phenylbutylamino)prop-2-enamide
CID 108850992
(Z)-3-(3-bromoanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850867
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(propylamino)prop-2-enamide
CID 108850646
(Z)-3-(4-anilinoanilino)-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828170
methyl 3-[[(Z)-2-cyano-3-(2-ethyl-6-methylanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108850959
(Z)-3-(4-aminoanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849148

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-butylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(4-butylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide (CID 108850667) is (Z)-3-(4-butylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-butylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(4-butylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide is CCCCc1ccc(N/C=C(/C#N)C(=O)Nc2c(C)cccc2CC)cc1.
What is the InChIKey of (Z)-3-(4-butylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide?
The InChIKey is DELFLCARLRTNJD-SILNSSARSA-N. The full InChI is InChI=1S/C23H27N3O/c1-4-6-9-18-11-13-21(14-12-18)25-16-20(15-24)23(27)26-22-17(3)8-7-10-19(22)5-2/h7-8,10-14,16,25H,4-6,9H2,1-3H3,(H,26,27)/b20-16-.
What are the key properties of (Z)-3-(4-butylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide?
(Z)-3-(4-butylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide has a molecular weight of 361.49 g/mol, XLogP of 5.36, 8 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-(2-ethyl-6-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108850667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).