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

C24H26ClN3O — CID 108835856

IUPAC(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide
SMILESCCC(N/C=C(/C#N)C(=O)NCc1ccccc1Cl)c1ccc2c(c1)CCCC2
InChIInChI=1S/C24H26ClN3O/c1-2-23(19-12-11-17-7-3-4-8-18(17)13-19)27-16-21(14-26)24(29)28-15-20-9-5-6-10-22(20)25/h5-6,9-13,16,23,27H,2-4,7-8,15H2,1H3,(H,28,29)/b21-16-
InChIKeyORVFQZXJWOAMFU-PGMHBOJBSA-N
MW407.95 g/mol
LogP4.98
Rot. Bonds7

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

(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide (PubChem CID 108835856) has the molecular formula C24H26ClN3O and a molecular weight of 407.95 g/mol. Its IUPAC name is (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide
PubChem CID108835856
Molecular FormulaC24H26ClN3O
Molecular Weight407.95 g/mol
Exact Mass407.18
IUPAC Name(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide
SMILESCCC(N/C=C(/C#N)C(=O)NCc1ccccc1Cl)c1ccc2c(c1)CCCC2
InChIInChI=1S/C24H26ClN3O/c1-2-23(19-12-11-17-7-3-4-8-18(17)13-19)27-16-21(14-26)24(29)28-15-20-9-5-6-10-22(20)25/h5-6,9-13,16,23,27H,2-4,7-8,15H2,1H3,(H,28,29)/b21-16-
InChIKeyORVFQZXJWOAMFU-PGMHBOJBSA-N
XLogP4.98
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.95
LogP ≤ 54.98
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)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide
CID 108835858
(Z)-N-butyl-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide
CID 108833637
(Z)-2-cyano-N-(2-methylphenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide
CID 108821356
(Z)-2-cyano-3-(1-hydroxybutan-2-ylamino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848222
(Z)-2-cyano-N-(4-fluorophenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide
CID 108851840
(Z)-N-(3-acetylphenyl)-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide
CID 108856679
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide
CID 108815030
(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848318
(Z)-N-(2-chlorophenyl)-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide
CID 108824341
methyl 2-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]amino]benzoate
CID 108848119
(Z)-3-(butylamino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848071
(Z)-3-(3-bromoanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848256

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide?
The IUPAC name of (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide (CID 108835856) is (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide.
What is the SMILES notation for (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide?
The canonical SMILES for (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide is CCC(N/C=C(/C#N)C(=O)NCc1ccccc1Cl)c1ccc2c(c1)CCCC2.
What is the InChIKey of (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide?
The InChIKey is ORVFQZXJWOAMFU-PGMHBOJBSA-N. The full InChI is InChI=1S/C24H26ClN3O/c1-2-23(19-12-11-17-7-3-4-8-18(17)13-19)27-16-21(14-26)24(29)28-15-20-9-5-6-10-22(20)25/h5-6,9-13,16,23,27H,2-4,7-8,15H2,1H3,(H,28,29)/b21-16-.
What are the key properties of (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide?
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide has a molecular weight of 407.95 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide is sourced from PubChem (CID 108835856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).