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

C21H29N3O — CID 108833637

IUPAC(Z)-N-butyl-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C\NC(CC)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H29N3O/c1-3-5-12-23-21(25)19(14-22)15-24-20(4-2)18-11-10-16-8-6-7-9-17(16)13-18/h10-11,13,15,20,24H,3-9,12H2,1-2H3,(H,23,25)/b19-15-
InChIKeyUEBQOZSVBNNDIM-CYVLTUHYSA-N
MW339.48 g/mol
LogP3.93
Rot. Bonds8

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

(Z)-N-butyl-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide (PubChem CID 108833637) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is (Z)-N-butyl-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-butyl-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide
PubChem CID108833637
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name(Z)-N-butyl-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C\NC(CC)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H29N3O/c1-3-5-12-23-21(25)19(14-22)15-24-20(4-2)18-11-10-16-8-6-7-9-17(16)13-18/h10-11,13,15,20,24H,3-9,12H2,1-2H3,(H,23,25)/b19-15-
InChIKeyUEBQOZSVBNNDIM-CYVLTUHYSA-N
XLogP3.93
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(butylamino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848071
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide
CID 108835856
(Z)-2-cyano-N-(4-fluorophenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide
CID 108851840
(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)-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
3-[[(Z)-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enoyl]amino]propanoic acid
CID 108817629
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)-2-cyano-3-(propylamino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848781
(Z)-3-(3-bromoanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848256
(Z)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848022

Frequently Asked Questions

What is the IUPAC name of (Z)-N-butyl-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide?
The IUPAC name of (Z)-N-butyl-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide (CID 108833637) is (Z)-N-butyl-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide.
What is the SMILES notation for (Z)-N-butyl-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide?
The canonical SMILES for (Z)-N-butyl-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide is CCCCNC(=O)/C(C#N)=C\NC(CC)c1ccc2c(c1)CCCC2.
What is the InChIKey of (Z)-N-butyl-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide?
The InChIKey is UEBQOZSVBNNDIM-CYVLTUHYSA-N. The full InChI is InChI=1S/C21H29N3O/c1-3-5-12-23-21(25)19(14-22)15-24-20(4-2)18-11-10-16-8-6-7-9-17(16)13-18/h10-11,13,15,20,24H,3-9,12H2,1-2H3,(H,23,25)/b19-15-.
What are the key properties of (Z)-N-butyl-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide?
(Z)-N-butyl-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide has a molecular weight of 339.48 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-butyl-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-2-enamide is sourced from PubChem (CID 108833637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).