(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide

C21H29N3O — CID 108822574

IUPAC(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
SMILESCc1cccc(C(C)C)c1NC(=O)/C(C#N)=C\NC1CCCCC1C
InChIInChI=1S/C21H29N3O/c1-14(2)18-10-7-9-16(4)20(18)24-21(25)17(12-22)13-23-19-11-6-5-8-15(19)3/h7,9-10,13-15,19,23H,5-6,8,11H2,1-4H3,(H,24,25)/b17-13-
InChIKeyFRHLPEFPPFCCJS-LGMDPLHJSA-N
MW339.48 g/mol
LogP4.63
Rot. Bonds5

About (Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide

(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide (PubChem CID 108822574) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is (Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
PubChem CID108822574
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
SMILESCc1cccc(C(C)C)c1NC(=O)/C(C#N)=C\NC1CCCCC1C
InChIInChI=1S/C21H29N3O/c1-14(2)18-10-7-9-16(4)20(18)24-21(25)17(12-22)13-23-19-11-6-5-8-15(19)3/h7,9-10,13-15,19,23H,5-6,8,11H2,1-4H3,(H,24,25)/b17-13-
InChIKeyFRHLPEFPPFCCJS-LGMDPLHJSA-N
XLogP4.63
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.63
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

1-(2-methylcyclohexyl)-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 47032242
(Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108822483
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822693
(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(1-phenylethyl)prop-2-enamide
CID 108840058
(Z)-3-(2-chloroanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822411
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822461
(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(3-nitrophenyl)prop-2-enamide
CID 108853421
3-[[(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819591
(Z)-3-(2-tert-butylanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822629
(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)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide (CID 108822574) is (Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide is Cc1cccc(C(C)C)c1NC(=O)/C(C#N)=C\NC1CCCCC1C.
What is the InChIKey of (Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is FRHLPEFPPFCCJS-LGMDPLHJSA-N. The full InChI is InChI=1S/C21H29N3O/c1-14(2)18-10-7-9-16(4)20(18)24-21(25)17(12-22)13-23-19-11-6-5-8-15(19)3/h7,9-10,13-15,19,23H,5-6,8,11H2,1-4H3,(H,24,25)/b17-13-.
What are the key properties of (Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?
(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 339.48 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 108822574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).