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

C24H27N3O3 — CID 108848862

IUPAC(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
SMILESCOc1ccc(OC)c(N/C=C(/C#N)C(=O)NC(C)c2ccc3c(c2)CCCC3)c1
InChIInChI=1S/C24H27N3O3/c1-16(18-9-8-17-6-4-5-7-19(17)12-18)27-24(28)20(14-25)15-26-22-13-21(29-2)10-11-23(22)30-3/h8-13,15-16,26H,4-7H2,1-3H3,(H,27,28)/b20-15-
InChIKeyRFPDNTZUQVZCNV-HKWRFOASSA-N
MW405.50 g/mol
LogP4.28
Rot. Bonds7

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

(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide (PubChem CID 108848862) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
PubChem CID108848862
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
SMILESCOc1ccc(OC)c(N/C=C(/C#N)C(=O)NC(C)c2ccc3c(c2)CCCC3)c1
InChIInChI=1S/C24H27N3O3/c1-16(18-9-8-17-6-4-5-7-19(17)12-18)27-24(28)20(14-25)15-26-22-13-21(29-2)10-11-23(22)30-3/h8-13,15-16,26H,4-7H2,1-3H3,(H,27,28)/b20-15-
InChIKeyRFPDNTZUQVZCNV-HKWRFOASSA-N
XLogP4.28
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848853
(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848831
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)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848055
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848911
(Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848790
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848795
(Z)-3-(4-acetamidoanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848777
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide
CID 108828442
(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-nitroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848869
(Z)-2-cyano-3-(2-phenylsulfanylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848880

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide (CID 108848862) is (Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide is COc1ccc(OC)c(N/C=C(/C#N)C(=O)NC(C)c2ccc3c(c2)CCCC3)c1.
What is the InChIKey of (Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide?
The InChIKey is RFPDNTZUQVZCNV-HKWRFOASSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-16(18-9-8-17-6-4-5-7-19(17)12-18)27-24(28)20(14-25)15-26-22-13-21(29-2)10-11-23(22)30-3/h8-13,15-16,26H,4-7H2,1-3H3,(H,27,28)/b20-15-.
What are the key properties of (Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide?
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide has a molecular weight of 405.50 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 108848862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).