(Z)-3-(butan-2-ylamino)-2-cyano-N-cyclohexylprop-2-enamide

C14H23N3O — CID 108831373

IUPAC(Z)-3-(butan-2-ylamino)-2-cyano-N-cyclohexylprop-2-enamide
SMILESCCC(C)N/C=C(/C#N)C(=O)NC1CCCCC1
InChIInChI=1S/C14H23N3O/c1-3-11(2)16-10-12(9-15)14(18)17-13-7-5-4-6-8-13/h10-11,13,16H,3-8H2,1-2H3,(H,17,18)/b12-10-
InChIKeyVLOKDNMODLBZAJ-BENRWUELSA-N
MW249.36 g/mol
LogP2.23
Rot. Bonds5

About (Z)-3-(butan-2-ylamino)-2-cyano-N-cyclohexylprop-2-enamide

(Z)-3-(butan-2-ylamino)-2-cyano-N-cyclohexylprop-2-enamide (PubChem CID 108831373) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is (Z)-3-(butan-2-ylamino)-2-cyano-N-cyclohexylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(butan-2-ylamino)-2-cyano-N-cyclohexylprop-2-enamide
PubChem CID108831373
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name(Z)-3-(butan-2-ylamino)-2-cyano-N-cyclohexylprop-2-enamide
SMILESCCC(C)N/C=C(/C#N)C(=O)NC1CCCCC1
InChIInChI=1S/C14H23N3O/c1-3-11(2)16-10-12(9-15)14(18)17-13-7-5-4-6-8-13/h10-11,13,16H,3-8H2,1-2H3,(H,17,18)/b12-10-
InChIKeyVLOKDNMODLBZAJ-BENRWUELSA-N
XLogP2.23
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.23
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)-3-(butan-2-ylamino)-2-cyano-N-cyclopentylprop-2-enamide
CID 108835446
(Z)-2-cyano-N-cyclohexyl-3-(methylamino)prop-2-enamide
CID 108831518
2-[[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]amino]propanoic acid
CID 108831400
(Z)-2-cyano-N-cyclododecyl-3-(2-methylpropylamino)prop-2-enamide
CID 108862557
(Z)-3-(butan-2-ylamino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830256
(Z)-2-cyano-N-cyclohexyl-3-(cyclopropylamino)prop-2-enamide
CID 108831586
(Z)-2-cyano-N-cyclododecyl-3-[2-(diethylamino)ethylamino]prop-2-enamide
CID 108862674
(Z)-3-(2-chloroethylamino)-2-cyano-N-cyclohexylprop-2-enamide
CID 108831425
(Z)-2-cyano-N-cyclododecyl-3-[2-(dimethylamino)ethylamino]prop-2-enamide
CID 108862743
(Z)-2-cyano-N-cyclohexyl-3-(3-ethoxypropylamino)prop-2-enamide
CID 108831372
(Z)-2-cyano-N-cyclohexyl-3-(2,6-diethylanilino)prop-2-enamide
CID 108831412
(Z)-2-cyano-N-cyclopentyl-3-(diethylamino)prop-2-enamide
CID 108835592

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(butan-2-ylamino)-2-cyano-N-cyclohexylprop-2-enamide?
The IUPAC name of (Z)-3-(butan-2-ylamino)-2-cyano-N-cyclohexylprop-2-enamide (CID 108831373) is (Z)-3-(butan-2-ylamino)-2-cyano-N-cyclohexylprop-2-enamide.
What is the SMILES notation for (Z)-3-(butan-2-ylamino)-2-cyano-N-cyclohexylprop-2-enamide?
The canonical SMILES for (Z)-3-(butan-2-ylamino)-2-cyano-N-cyclohexylprop-2-enamide is CCC(C)N/C=C(/C#N)C(=O)NC1CCCCC1.
What is the InChIKey of (Z)-3-(butan-2-ylamino)-2-cyano-N-cyclohexylprop-2-enamide?
The InChIKey is VLOKDNMODLBZAJ-BENRWUELSA-N. The full InChI is InChI=1S/C14H23N3O/c1-3-11(2)16-10-12(9-15)14(18)17-13-7-5-4-6-8-13/h10-11,13,16H,3-8H2,1-2H3,(H,17,18)/b12-10-.
What are the key properties of (Z)-3-(butan-2-ylamino)-2-cyano-N-cyclohexylprop-2-enamide?
(Z)-3-(butan-2-ylamino)-2-cyano-N-cyclohexylprop-2-enamide has a molecular weight of 249.36 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(butan-2-ylamino)-2-cyano-N-cyclohexylprop-2-enamide is sourced from PubChem (CID 108831373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).