(Z)-3-(azepan-1-yl)-2-cyano-N-(2-methylpropyl)prop-2-enamide

C14H23N3O — CID 108832957

IUPAC(Z)-3-(azepan-1-yl)-2-cyano-N-(2-methylpropyl)prop-2-enamide
SMILESCC(C)CNC(=O)/C(C#N)=C\N1CCCCCC1
InChIInChI=1S/C14H23N3O/c1-12(2)10-16-14(18)13(9-15)11-17-7-5-3-4-6-8-17/h11-12H,3-8,10H2,1-2H3,(H,16,18)/b13-11-
InChIKeyVGLBOMSHDIGBIM-QBFSEMIESA-N
MW249.36 g/mol
LogP2.04
Rot. Bonds4

About (Z)-3-(azepan-1-yl)-2-cyano-N-(2-methylpropyl)prop-2-enamide

(Z)-3-(azepan-1-yl)-2-cyano-N-(2-methylpropyl)prop-2-enamide (PubChem CID 108832957) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is (Z)-3-(azepan-1-yl)-2-cyano-N-(2-methylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(azepan-1-yl)-2-cyano-N-(2-methylpropyl)prop-2-enamide
PubChem CID108832957
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name(Z)-3-(azepan-1-yl)-2-cyano-N-(2-methylpropyl)prop-2-enamide
SMILESCC(C)CNC(=O)/C(C#N)=C\N1CCCCCC1
InChIInChI=1S/C14H23N3O/c1-12(2)10-16-14(18)13(9-15)11-17-7-5-3-4-6-8-17/h11-12H,3-8,10H2,1-2H3,(H,16,18)/b13-11-
InChIKeyVGLBOMSHDIGBIM-QBFSEMIESA-N
XLogP2.04
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
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)-2-cyano-3-(3,5-dimethylpiperidin-1-yl)-N-(2-methylpropyl)prop-2-enamide
CID 108832952
(Z)-3-(azepan-1-yl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833330
(Z)-N-butyl-2-cyano-3-pyrrolidin-1-ylprop-2-enamide
CID 108833701
2-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845565
2-cyano-3-morpholin-4-yl-N-propylprop-2-enamide
CID 71946765
(Z)-3-(2-chloroethylamino)-2-cyano-N-(2-methylpropyl)prop-2-enamide
CID 108832908
(Z)-2-cyano-3-(2-hydroxypropylamino)-N-(2-methylpropyl)prop-2-enamide
CID 108832958
(Z)-N-(2-chloroethyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide
CID 108854478
(Z)-2-cyano-N-(2-methylpropyl)-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide
CID 108833030
(Z)-2-cyano-3-piperidin-1-yl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848894
1-[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]piperidine-4-carboxamide
CID 108820431
1-[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108834334

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(azepan-1-yl)-2-cyano-N-(2-methylpropyl)prop-2-enamide?
The IUPAC name of (Z)-3-(azepan-1-yl)-2-cyano-N-(2-methylpropyl)prop-2-enamide (CID 108832957) is (Z)-3-(azepan-1-yl)-2-cyano-N-(2-methylpropyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(azepan-1-yl)-2-cyano-N-(2-methylpropyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(azepan-1-yl)-2-cyano-N-(2-methylpropyl)prop-2-enamide is CC(C)CNC(=O)/C(C#N)=C\N1CCCCCC1.
What is the InChIKey of (Z)-3-(azepan-1-yl)-2-cyano-N-(2-methylpropyl)prop-2-enamide?
The InChIKey is VGLBOMSHDIGBIM-QBFSEMIESA-N. The full InChI is InChI=1S/C14H23N3O/c1-12(2)10-16-14(18)13(9-15)11-17-7-5-3-4-6-8-17/h11-12H,3-8,10H2,1-2H3,(H,16,18)/b13-11-.
What are the key properties of (Z)-3-(azepan-1-yl)-2-cyano-N-(2-methylpropyl)prop-2-enamide?
(Z)-3-(azepan-1-yl)-2-cyano-N-(2-methylpropyl)prop-2-enamide has a molecular weight of 249.36 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(azepan-1-yl)-2-cyano-N-(2-methylpropyl)prop-2-enamide is sourced from PubChem (CID 108832957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).