(Z)-3-(4-butylanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide

C24H29N3O — CID 108822421

IUPAC(Z)-3-(4-butylanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
SMILESCCCCc1ccc(N/C=C(/C#N)C(=O)Nc2c(C)cccc2C(C)C)cc1
InChIInChI=1S/C24H29N3O/c1-5-6-9-19-11-13-21(14-12-19)26-16-20(15-25)24(28)27-23-18(4)8-7-10-22(23)17(2)3/h7-8,10-14,16-17,26H,5-6,9H2,1-4H3,(H,27,28)/b20-16-
InChIKeyJNUAFYKWCIWKBJ-SILNSSARSA-N
MW375.52 g/mol
LogP5.92
Rot. Bonds8

About (Z)-3-(4-butylanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide

(Z)-3-(4-butylanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide (PubChem CID 108822421) has the molecular formula C24H29N3O and a molecular weight of 375.52 g/mol. Its IUPAC name is (Z)-3-(4-butylanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-butylanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
PubChem CID108822421
Molecular FormulaC24H29N3O
Molecular Weight375.52 g/mol
Exact Mass375.23
IUPAC Name(Z)-3-(4-butylanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
SMILESCCCCc1ccc(N/C=C(/C#N)C(=O)Nc2c(C)cccc2C(C)C)cc1
InChIInChI=1S/C24H29N3O/c1-5-6-9-19-11-13-21(14-12-19)26-16-20(15-25)24(28)27-23-18(4)8-7-10-22(23)17(2)3/h7-8,10-14,16-17,26H,5-6,9H2,1-4H3,(H,27,28)/b20-16-
InChIKeyJNUAFYKWCIWKBJ-SILNSSARSA-N
XLogP5.92
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.52
LogP ≤ 55.92
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-(4-butylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850667
(Z)-N-(4-butylphenyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide
CID 108828074
(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-methyl-6-propan-2-ylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108822483
(Z)-3-(4-anilinoanilino)-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828170
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822461
(Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108822630
(Z)-3-(2-chloroanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822411
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822704
(Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide
CID 108822520
(Z)-2-cyano-3-[2-(diethylamino)ethylamino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822551

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-butylanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(4-butylanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide (CID 108822421) is (Z)-3-(4-butylanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-butylanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(4-butylanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide is CCCCc1ccc(N/C=C(/C#N)C(=O)Nc2c(C)cccc2C(C)C)cc1.
What is the InChIKey of (Z)-3-(4-butylanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is JNUAFYKWCIWKBJ-SILNSSARSA-N. The full InChI is InChI=1S/C24H29N3O/c1-5-6-9-19-11-13-21(14-12-19)26-16-20(15-25)24(28)27-23-18(4)8-7-10-22(23)17(2)3/h7-8,10-14,16-17,26H,5-6,9H2,1-4H3,(H,27,28)/b20-16-.
What are the key properties of (Z)-3-(4-butylanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?
(Z)-3-(4-butylanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 375.52 g/mol, XLogP of 5.92, 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-methyl-6-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 108822421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).