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

C23H27N3O — CID 108822483

IUPAC(Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
SMILESCc1cc(C)c(N/C=C(/C#N)C(=O)Nc2c(C)cccc2C(C)C)c(C)c1
InChIInChI=1S/C23H27N3O/c1-14(2)20-9-7-8-16(4)22(20)26-23(27)19(12-24)13-25-21-17(5)10-15(3)11-18(21)6/h7-11,13-14,25H,1-6H3,(H,26,27)/b19-13-
InChIKeyCGTQRYCSPHIGNG-UYRXBGFRSA-N
MW361.49 g/mol
LogP5.50
Rot. Bonds5

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

(Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide (PubChem CID 108822483) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
PubChem CID108822483
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name(Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
SMILESCc1cc(C)c(N/C=C(/C#N)C(=O)Nc2c(C)cccc2C(C)C)c(C)c1
InChIInChI=1S/C23H27N3O/c1-14(2)20-9-7-8-16(4)22(20)26-23(27)19(12-24)13-25-21-17(5)10-15(3)11-18(21)6/h7-11,13-14,25H,1-6H3,(H,26,27)/b19-13-
InChIKeyCGTQRYCSPHIGNG-UYRXBGFRSA-N
XLogP5.50
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 55.50
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-(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)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enamide
CID 108849906
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822461
(Z)-3-(2-tert-butylanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822629
(Z)-2-cyano-3-[2-(diethylamino)ethylamino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822551
3-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819423
(Z)-3-(4-butylanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822421
(Z)-2-cyano-N-(4-methylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108817262
(Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide
CID 108822520
(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822574
2-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845430

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide (CID 108822483) is (Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide is Cc1cc(C)c(N/C=C(/C#N)C(=O)Nc2c(C)cccc2C(C)C)c(C)c1.
What is the InChIKey of (Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide?
The InChIKey is CGTQRYCSPHIGNG-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H27N3O/c1-14(2)20-9-7-8-16(4)22(20)26-23(27)19(12-24)13-25-21-17(5)10-15(3)11-18(21)6/h7-11,13-14,25H,1-6H3,(H,26,27)/b19-13-.
What are the key properties of (Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide?
(Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide has a molecular weight of 361.49 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide is sourced from PubChem (CID 108822483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).