(Z)-3-(3-chloropropylamino)-2-cyano-N-cyclopentylprop-2-enamide

C12H18ClN3O — CID 108835499

IUPAC(Z)-3-(3-chloropropylamino)-2-cyano-N-cyclopentylprop-2-enamide
SMILESN#C/C(=C/NCCCCl)C(=O)NC1CCCC1
InChIInChI=1S/C12H18ClN3O/c13-6-3-7-15-9-10(8-14)12(17)16-11-4-1-2-5-11/h9,11,15H,1-7H2,(H,16,17)/b10-9-
InChIKeyVBINEJWVAOEZAD-KTKRTIGZSA-N
MW255.75 g/mol
LogP1.67
Rot. Bonds6

About (Z)-3-(3-chloropropylamino)-2-cyano-N-cyclopentylprop-2-enamide

(Z)-3-(3-chloropropylamino)-2-cyano-N-cyclopentylprop-2-enamide (PubChem CID 108835499) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is (Z)-3-(3-chloropropylamino)-2-cyano-N-cyclopentylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-chloropropylamino)-2-cyano-N-cyclopentylprop-2-enamide
PubChem CID108835499
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name(Z)-3-(3-chloropropylamino)-2-cyano-N-cyclopentylprop-2-enamide
SMILESN#C/C(=C/NCCCCl)C(=O)NC1CCCC1
InChIInChI=1S/C12H18ClN3O/c13-6-3-7-15-9-10(8-14)12(17)16-11-4-1-2-5-11/h9,11,15H,1-7H2,(H,16,17)/b10-9-
InChIKeyVBINEJWVAOEZAD-KTKRTIGZSA-N
XLogP1.67
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-(2-chloroethylamino)-2-cyano-N-cyclohexylprop-2-enamide
CID 108831425
(Z)-2-cyano-N-cyclopentyl-3-(3-formamidopropylamino)prop-2-enamide
CID 108835621
(Z)-2-cyano-N-cyclohexyl-3-(5-hydroxypentylamino)prop-2-enamide
CID 108831514
(Z)-2-cyano-N-cyclohexyl-3-(3-ethoxypropylamino)prop-2-enamide
CID 108831372
(Z)-2-cyano-N-cyclododecyl-3-[3-(diethylamino)propylamino]prop-2-enamide
CID 108862694
(Z)-2-cyano-N-cyclododecyl-3-[2-(dimethylamino)ethylamino]prop-2-enamide
CID 108862743
(Z)-2-cyano-N-cyclododecyl-3-[2-(diethylamino)ethylamino]prop-2-enamide
CID 108862674
(Z)-2-cyano-N-cyclododecyl-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enamide
CID 108862510
(Z)-2-cyano-N-cyclododecyl-3-(2-methylpropylamino)prop-2-enamide
CID 108862557
(Z)-N-(3-chloropropyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide
CID 108854107
(Z)-2-cyano-N-cyclohexyl-3-(methylamino)prop-2-enamide
CID 108831518
(Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-cyclohexylprop-2-enamide
CID 108831657

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chloropropylamino)-2-cyano-N-cyclopentylprop-2-enamide?
The IUPAC name of (Z)-3-(3-chloropropylamino)-2-cyano-N-cyclopentylprop-2-enamide (CID 108835499) is (Z)-3-(3-chloropropylamino)-2-cyano-N-cyclopentylprop-2-enamide.
What is the SMILES notation for (Z)-3-(3-chloropropylamino)-2-cyano-N-cyclopentylprop-2-enamide?
The canonical SMILES for (Z)-3-(3-chloropropylamino)-2-cyano-N-cyclopentylprop-2-enamide is N#C/C(=C/NCCCCl)C(=O)NC1CCCC1.
What is the InChIKey of (Z)-3-(3-chloropropylamino)-2-cyano-N-cyclopentylprop-2-enamide?
The InChIKey is VBINEJWVAOEZAD-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H18ClN3O/c13-6-3-7-15-9-10(8-14)12(17)16-11-4-1-2-5-11/h9,11,15H,1-7H2,(H,16,17)/b10-9-.
What are the key properties of (Z)-3-(3-chloropropylamino)-2-cyano-N-cyclopentylprop-2-enamide?
(Z)-3-(3-chloropropylamino)-2-cyano-N-cyclopentylprop-2-enamide has a molecular weight of 255.75 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-chloropropylamino)-2-cyano-N-cyclopentylprop-2-enamide is sourced from PubChem (CID 108835499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).