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

C22H22ClN3O — CID 108824341

IUPAC(Z)-N-(2-chlorophenyl)-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide
SMILESCC(N/C=C(/C#N)C(=O)Nc1ccccc1Cl)c1ccc2c(c1)CCCC2
InChIInChI=1S/C22H22ClN3O/c1-15(17-11-10-16-6-2-3-7-18(16)12-17)25-14-19(13-24)22(27)26-21-9-5-4-8-20(21)23/h4-5,8-12,14-15,25H,2-3,6-7H2,1H3,(H,26,27)/b19-14-
InChIKeyBUBUVHHDTQMROR-RGEXLXHISA-N
MW379.89 g/mol
LogP4.92
Rot. Bonds5

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

(Z)-N-(2-chlorophenyl)-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide (PubChem CID 108824341) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is (Z)-N-(2-chlorophenyl)-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(2-chlorophenyl)-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide
PubChem CID108824341
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC Name(Z)-N-(2-chlorophenyl)-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide
SMILESCC(N/C=C(/C#N)C(=O)Nc1ccccc1Cl)c1ccc2c(c1)CCCC2
InChIInChI=1S/C22H22ClN3O/c1-15(17-11-10-16-6-2-3-7-18(16)12-17)25-14-19(13-24)22(27)26-21-9-5-4-8-20(21)23/h4-5,8-12,14-15,25H,2-3,6-7H2,1H3,(H,26,27)/b19-14-
InChIKeyBUBUVHHDTQMROR-RGEXLXHISA-N
XLogP4.92
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 54.92
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'}

Analyze (Z)-N-(2-chlorophenyl)-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide with MolForge

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Related Compounds

(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide
CID 108835858
(Z)-N-(2-chlorophenyl)-2-cyano-3-(1-phenylethylamino)prop-2-enamide
CID 108824317
(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-N-(4-methoxyphenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide
CID 108828442
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848795
(Z)-2-cyano-N-(2-methylphenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide
CID 108821356
3-[[(Z)-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enoyl]amino]propanoic acid
CID 108817629
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848853
N-(2-chlorophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4083791
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide
CID 108823544
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enenitrile
CID 108832524
(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)-N-(2-chlorophenyl)-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide?
The IUPAC name of (Z)-N-(2-chlorophenyl)-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide (CID 108824341) is (Z)-N-(2-chlorophenyl)-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(2-chlorophenyl)-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide?
The canonical SMILES for (Z)-N-(2-chlorophenyl)-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide is CC(N/C=C(/C#N)C(=O)Nc1ccccc1Cl)c1ccc2c(c1)CCCC2.
What is the InChIKey of (Z)-N-(2-chlorophenyl)-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide?
The InChIKey is BUBUVHHDTQMROR-RGEXLXHISA-N. The full InChI is InChI=1S/C22H22ClN3O/c1-15(17-11-10-16-6-2-3-7-18(16)12-17)25-14-19(13-24)22(27)26-21-9-5-4-8-20(21)23/h4-5,8-12,14-15,25H,2-3,6-7H2,1H3,(H,26,27)/b19-14-.
What are the key properties of (Z)-N-(2-chlorophenyl)-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide?
(Z)-N-(2-chlorophenyl)-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide has a molecular weight of 379.89 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-chlorophenyl)-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide is sourced from PubChem (CID 108824341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).