(Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide

C23H24ClN3O — CID 108848786

IUPAC(Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
SMILESCc1ccc(N/C=C(/C#N)C(=O)NC(C)c2ccc3c(c2)CCCC3)cc1Cl
InChIInChI=1S/C23H24ClN3O/c1-15-7-10-21(12-22(15)24)26-14-20(13-25)23(28)27-16(2)18-9-8-17-5-3-4-6-19(17)11-18/h7-12,14,16,26H,3-6H2,1-2H3,(H,27,28)/b20-14-
InChIKeyWWFYPHMGDRYPFU-ZHZULCJRSA-N
MW393.92 g/mol
LogP5.22
Rot. Bonds5

About (Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide

(Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide (PubChem CID 108848786) has the molecular formula C23H24ClN3O and a molecular weight of 393.92 g/mol. Its IUPAC name is (Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
PubChem CID108848786
Molecular FormulaC23H24ClN3O
Molecular Weight393.92 g/mol
Exact Mass393.16
IUPAC Name(Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
SMILESCc1ccc(N/C=C(/C#N)C(=O)NC(C)c2ccc3c(c2)CCCC3)cc1Cl
InChIInChI=1S/C23H24ClN3O/c1-15-7-10-21(12-22(15)24)26-14-20(13-25)23(28)27-16(2)18-9-8-17-5-3-4-6-19(17)11-18/h7-12,14,16,26H,3-6H2,1-2H3,(H,27,28)/b20-14-
InChIKeyWWFYPHMGDRYPFU-ZHZULCJRSA-N
XLogP5.22
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.92
LogP ≤ 55.22
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-(3-chloro-2-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848790
(Z)-3-(4-acetamidoanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848777
(Z)-2-cyano-3-(4-nitroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848869
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848795
(Z)-3-(3-acetylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848879
2-[4-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]amino]phenyl]acetic acid
CID 108848929
methyl 4-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]amino]benzoate
CID 108848986
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848911
(Z)-2-cyano-3-(3-methylsulfanylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848913
(Z)-2-cyano-3-(propylamino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848781
(Z)-2-cyano-3-[(4-methyl-1,3-thiazol-2-yl)amino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848907
(Z)-2-cyano-3-piperidin-1-yl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848894

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide (CID 108848786) is (Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide is Cc1ccc(N/C=C(/C#N)C(=O)NC(C)c2ccc3c(c2)CCCC3)cc1Cl.
What is the InChIKey of (Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide?
The InChIKey is WWFYPHMGDRYPFU-ZHZULCJRSA-N. The full InChI is InChI=1S/C23H24ClN3O/c1-15-7-10-21(12-22(15)24)26-14-20(13-25)23(28)27-16(2)18-9-8-17-5-3-4-6-19(17)11-18/h7-12,14,16,26H,3-6H2,1-2H3,(H,27,28)/b20-14-.
What are the key properties of (Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide?
(Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide has a molecular weight of 393.92 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 108848786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).