(Z)-N-(2-chloroethyl)-2-cyano-3-(3-methoxyanilino)prop-2-enamide

C13H14ClN3O2 — CID 108854494

IUPAC(Z)-N-(2-chloroethyl)-2-cyano-3-(3-methoxyanilino)prop-2-enamide
SMILESCOc1cccc(N/C=C(/C#N)C(=O)NCCCl)c1
InChIInChI=1S/C13H14ClN3O2/c1-19-12-4-2-3-11(7-12)17-9-10(8-15)13(18)16-6-5-14/h2-4,7,9,17H,5-6H2,1H3,(H,16,18)/b10-9-
InChIKeyWSFRZPQYMWGILZ-KTKRTIGZSA-N
MW279.73 g/mol
LogP1.87
Rot. Bonds6

About (Z)-N-(2-chloroethyl)-2-cyano-3-(3-methoxyanilino)prop-2-enamide

(Z)-N-(2-chloroethyl)-2-cyano-3-(3-methoxyanilino)prop-2-enamide (PubChem CID 108854494) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is (Z)-N-(2-chloroethyl)-2-cyano-3-(3-methoxyanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(2-chloroethyl)-2-cyano-3-(3-methoxyanilino)prop-2-enamide
PubChem CID108854494
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name(Z)-N-(2-chloroethyl)-2-cyano-3-(3-methoxyanilino)prop-2-enamide
SMILESCOc1cccc(N/C=C(/C#N)C(=O)NCCCl)c1
InChIInChI=1S/C13H14ClN3O2/c1-19-12-4-2-3-11(7-12)17-9-10(8-15)13(18)16-6-5-14/h2-4,7,9,17H,5-6H2,1H3,(H,16,18)/b10-9-
InChIKeyWSFRZPQYMWGILZ-KTKRTIGZSA-N
XLogP1.87
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

(E)-N-benzyl-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 7459691
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 108839639
(Z)-2-cyano-3-(3-methoxyanilino)-N-(2-methylphenyl)prop-2-enamide
CID 108821409
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(3-methoxyanilino)prop-2-enamide
CID 108844433
(Z)-3-(3-acetylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833287
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(3-methoxyanilino)prop-2-enamide
CID 108842945
2-cyano-3-(3-methoxyanilino)prop-2-enethioamide
CID 4262170
(Z)-3-(3-bromoanilino)-2-cyano-N-propylprop-2-enamide
CID 108820383
methyl 2-[[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108854450
(Z)-3-(3-acetylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836625
(Z)-2-cyano-3-(4-methoxyanilino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838787
(Z)-3-(3-chloroanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828471

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-chloroethyl)-2-cyano-3-(3-methoxyanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(2-chloroethyl)-2-cyano-3-(3-methoxyanilino)prop-2-enamide (CID 108854494) is (Z)-N-(2-chloroethyl)-2-cyano-3-(3-methoxyanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(2-chloroethyl)-2-cyano-3-(3-methoxyanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(2-chloroethyl)-2-cyano-3-(3-methoxyanilino)prop-2-enamide is COc1cccc(N/C=C(/C#N)C(=O)NCCCl)c1.
What is the InChIKey of (Z)-N-(2-chloroethyl)-2-cyano-3-(3-methoxyanilino)prop-2-enamide?
The InChIKey is WSFRZPQYMWGILZ-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-19-12-4-2-3-11(7-12)17-9-10(8-15)13(18)16-6-5-14/h2-4,7,9,17H,5-6H2,1H3,(H,16,18)/b10-9-.
What are the key properties of (Z)-N-(2-chloroethyl)-2-cyano-3-(3-methoxyanilino)prop-2-enamide?
(Z)-N-(2-chloroethyl)-2-cyano-3-(3-methoxyanilino)prop-2-enamide has a molecular weight of 279.73 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-chloroethyl)-2-cyano-3-(3-methoxyanilino)prop-2-enamide is sourced from PubChem (CID 108854494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).