(Z)-N-(3-chloropropyl)-2-cyano-3-[2-(2-fluorophenyl)ethylamino]prop-2-enamide

C15H17ClFN3O — CID 108854320

IUPAC(Z)-N-(3-chloropropyl)-2-cyano-3-[2-(2-fluorophenyl)ethylamino]prop-2-enamide
SMILESN#C/C(=C/NCCc1ccccc1F)C(=O)NCCCCl
InChIInChI=1S/C15H17ClFN3O/c16-7-3-8-20-15(21)13(10-18)11-19-9-6-12-4-1-2-5-14(12)17/h1-2,4-5,11,19H,3,6-9H2,(H,20,21)/b13-11-
InChIKeyDZSWFUCDATZTGE-QBFSEMIESA-N
MW309.77 g/mol
LogP2.11
Rot. Bonds8

About (Z)-N-(3-chloropropyl)-2-cyano-3-[2-(2-fluorophenyl)ethylamino]prop-2-enamide

(Z)-N-(3-chloropropyl)-2-cyano-3-[2-(2-fluorophenyl)ethylamino]prop-2-enamide (PubChem CID 108854320) has the molecular formula C15H17ClFN3O and a molecular weight of 309.77 g/mol. Its IUPAC name is (Z)-N-(3-chloropropyl)-2-cyano-3-[2-(2-fluorophenyl)ethylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chloropropyl)-2-cyano-3-[2-(2-fluorophenyl)ethylamino]prop-2-enamide
PubChem CID108854320
Molecular FormulaC15H17ClFN3O
Molecular Weight309.77 g/mol
Exact Mass309.10
IUPAC Name(Z)-N-(3-chloropropyl)-2-cyano-3-[2-(2-fluorophenyl)ethylamino]prop-2-enamide
SMILESN#C/C(=C/NCCc1ccccc1F)C(=O)NCCCCl
InChIInChI=1S/C15H17ClFN3O/c16-7-3-8-20-15(21)13(10-18)11-19-9-6-12-4-1-2-5-14(12)17/h1-2,4-5,11,19H,3,6-9H2,(H,20,21)/b13-11-
InChIKeyDZSWFUCDATZTGE-QBFSEMIESA-N
XLogP2.11
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 52.11
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

6-[[(Z)-2-cyano-3-[2-(2-fluorophenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845378
(Z)-N-(3-chloropropyl)-2-cyano-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
CID 108854319
(Z)-N-(3-chloropropyl)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]prop-2-enamide
CID 108854258
(Z)-N-(3-butoxypropyl)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enamide
CID 108837153
(Z)-N-(2-chloroethyl)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]prop-2-enamide
CID 108854631
(Z)-3-(2-chloroethylamino)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 108835137
(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-phenylethyl)prop-2-enamide
CID 108835304
(Z)-N-(3-chloropropyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide
CID 108854010
2-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]acetic acid
CID 108844185
(Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide
CID 108854228
3-[[(Z)-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid
CID 108817877
(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 108851855

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chloropropyl)-2-cyano-3-[2-(2-fluorophenyl)ethylamino]prop-2-enamide?
The IUPAC name of (Z)-N-(3-chloropropyl)-2-cyano-3-[2-(2-fluorophenyl)ethylamino]prop-2-enamide (CID 108854320) is (Z)-N-(3-chloropropyl)-2-cyano-3-[2-(2-fluorophenyl)ethylamino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chloropropyl)-2-cyano-3-[2-(2-fluorophenyl)ethylamino]prop-2-enamide?
The canonical SMILES for (Z)-N-(3-chloropropyl)-2-cyano-3-[2-(2-fluorophenyl)ethylamino]prop-2-enamide is N#C/C(=C/NCCc1ccccc1F)C(=O)NCCCCl.
What is the InChIKey of (Z)-N-(3-chloropropyl)-2-cyano-3-[2-(2-fluorophenyl)ethylamino]prop-2-enamide?
The InChIKey is DZSWFUCDATZTGE-QBFSEMIESA-N. The full InChI is InChI=1S/C15H17ClFN3O/c16-7-3-8-20-15(21)13(10-18)11-19-9-6-12-4-1-2-5-14(12)17/h1-2,4-5,11,19H,3,6-9H2,(H,20,21)/b13-11-.
What are the key properties of (Z)-N-(3-chloropropyl)-2-cyano-3-[2-(2-fluorophenyl)ethylamino]prop-2-enamide?
(Z)-N-(3-chloropropyl)-2-cyano-3-[2-(2-fluorophenyl)ethylamino]prop-2-enamide has a molecular weight of 309.77 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-chloropropyl)-2-cyano-3-[2-(2-fluorophenyl)ethylamino]prop-2-enamide is sourced from PubChem (CID 108854320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).