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

C16H20ClN3O2 — CID 108854319

IUPAC(Z)-N-(3-chloropropyl)-2-cyano-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
SMILESCOc1ccccc1CCN/C=C(/C#N)C(=O)NCCCCl
InChIInChI=1S/C16H20ClN3O2/c1-22-15-6-3-2-5-13(15)7-10-19-12-14(11-18)16(21)20-9-4-8-17/h2-3,5-6,12,19H,4,7-10H2,1H3,(H,20,21)/b14-12-
InChIKeyARRUPKLJZKUJJI-OWBHPGMISA-N
MW321.81 g/mol
LogP1.98
Rot. Bonds9

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

(Z)-N-(3-chloropropyl)-2-cyano-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide (PubChem CID 108854319) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is (Z)-N-(3-chloropropyl)-2-cyano-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chloropropyl)-2-cyano-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
PubChem CID108854319
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name(Z)-N-(3-chloropropyl)-2-cyano-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
SMILESCOc1ccccc1CCN/C=C(/C#N)C(=O)NCCCCl
InChIInChI=1S/C16H20ClN3O2/c1-22-15-6-3-2-5-13(15)7-10-19-12-14(11-18)16(21)20-9-4-8-17/h2-3,5-6,12,19H,4,7-10H2,1H3,(H,20,21)/b14-12-
InChIKeyARRUPKLJZKUJJI-OWBHPGMISA-N
XLogP1.98
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-N-(3-chloropropyl)-2-cyano-3-[2-(2-fluorophenyl)ethylamino]prop-2-enamide
CID 108854320
(Z)-2-cyano-N-(4-fluorophenyl)-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
CID 108852081
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
CID 108815281
(Z)-N-(3-chloropropyl)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]prop-2-enamide
CID 108854258
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
CID 108844631
(Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836246
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
CID 108842770
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-methoxypropyl)prop-2-enamide
CID 108836570
(Z)-N-(3-chloro-4-methoxyphenyl)-3-[2-(2-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide
CID 108826083
3-[[(Z)-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid
CID 108817877
(Z)-3-(2-chloroethylamino)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 108835137
4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]amino]butanoic acid
CID 108845840

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chloropropyl)-2-cyano-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide?
The IUPAC name of (Z)-N-(3-chloropropyl)-2-cyano-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide (CID 108854319) is (Z)-N-(3-chloropropyl)-2-cyano-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chloropropyl)-2-cyano-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide?
The canonical SMILES for (Z)-N-(3-chloropropyl)-2-cyano-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide is COc1ccccc1CCN/C=C(/C#N)C(=O)NCCCCl.
What is the InChIKey of (Z)-N-(3-chloropropyl)-2-cyano-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide?
The InChIKey is ARRUPKLJZKUJJI-OWBHPGMISA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-22-15-6-3-2-5-13(15)7-10-19-12-14(11-18)16(21)20-9-4-8-17/h2-3,5-6,12,19H,4,7-10H2,1H3,(H,20,21)/b14-12-.
What are the key properties of (Z)-N-(3-chloropropyl)-2-cyano-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide?
(Z)-N-(3-chloropropyl)-2-cyano-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide has a molecular weight of 321.81 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-chloropropyl)-2-cyano-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide is sourced from PubChem (CID 108854319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).