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

C13H21N3O — CID 108835446

IUPAC(Z)-3-(butan-2-ylamino)-2-cyano-N-cyclopentylprop-2-enamide
SMILESCCC(C)N/C=C(/C#N)C(=O)NC1CCCC1
InChIInChI=1S/C13H21N3O/c1-3-10(2)15-9-11(8-14)13(17)16-12-6-4-5-7-12/h9-10,12,15H,3-7H2,1-2H3,(H,16,17)/b11-9-
InChIKeyUWPHLXWPLKEDSX-LUAWRHEFSA-N
MW235.33 g/mol
LogP1.84
Rot. Bonds5

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

(Z)-3-(butan-2-ylamino)-2-cyano-N-cyclopentylprop-2-enamide (PubChem CID 108835446) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is (Z)-3-(butan-2-ylamino)-2-cyano-N-cyclopentylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(butan-2-ylamino)-2-cyano-N-cyclopentylprop-2-enamide
PubChem CID108835446
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name(Z)-3-(butan-2-ylamino)-2-cyano-N-cyclopentylprop-2-enamide
SMILESCCC(C)N/C=C(/C#N)C(=O)NC1CCCC1
InChIInChI=1S/C13H21N3O/c1-3-10(2)15-9-11(8-14)13(17)16-12-6-4-5-7-12/h9-10,12,15H,3-7H2,1-2H3,(H,16,17)/b11-9-
InChIKeyUWPHLXWPLKEDSX-LUAWRHEFSA-N
XLogP1.84
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.84
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-cyclohexylprop-2-enamide
CID 108831373
2-[[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]amino]propanoic acid
CID 108831400
(Z)-2-cyano-N-cyclohexyl-3-(methylamino)prop-2-enamide
CID 108831518
(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-cyclopentyl-3-(diethylamino)prop-2-enamide
CID 108835592
(Z)-3-(benzhydrylamino)-2-cyano-N-cyclopentylprop-2-enamide
CID 108835462
(Z)-2-cyano-N-cyclododecyl-3-[2-(diethylamino)ethylamino]prop-2-enamide
CID 108862674
(Z)-2-cyano-N-cyclopentyl-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108835409
(Z)-3-(2-chloroethylamino)-2-cyano-N-cyclohexylprop-2-enamide
CID 108831425
(Z)-3-(3-chloropropylamino)-2-cyano-N-cyclopentylprop-2-enamide
CID 108835499

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(butan-2-ylamino)-2-cyano-N-cyclopentylprop-2-enamide?
The IUPAC name of (Z)-3-(butan-2-ylamino)-2-cyano-N-cyclopentylprop-2-enamide (CID 108835446) is (Z)-3-(butan-2-ylamino)-2-cyano-N-cyclopentylprop-2-enamide.
What is the SMILES notation for (Z)-3-(butan-2-ylamino)-2-cyano-N-cyclopentylprop-2-enamide?
The canonical SMILES for (Z)-3-(butan-2-ylamino)-2-cyano-N-cyclopentylprop-2-enamide is CCC(C)N/C=C(/C#N)C(=O)NC1CCCC1.
What is the InChIKey of (Z)-3-(butan-2-ylamino)-2-cyano-N-cyclopentylprop-2-enamide?
The InChIKey is UWPHLXWPLKEDSX-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H21N3O/c1-3-10(2)15-9-11(8-14)13(17)16-12-6-4-5-7-12/h9-10,12,15H,3-7H2,1-2H3,(H,16,17)/b11-9-.
What are the key properties of (Z)-3-(butan-2-ylamino)-2-cyano-N-cyclopentylprop-2-enamide?
(Z)-3-(butan-2-ylamino)-2-cyano-N-cyclopentylprop-2-enamide has a molecular weight of 235.33 g/mol, XLogP of 1.84, 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-cyclopentylprop-2-enamide is sourced from PubChem (CID 108835446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).