ethyl (E)-3-[2-(benzylamino)-5-chloroanilino]-2-cyanoprop-2-enoate

C19H18ClN3O2 — CID 8811784

IUPACethyl (E)-3-[2-(benzylamino)-5-chloroanilino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1cc(Cl)ccc1NCc1ccccc1
InChIInChI=1S/C19H18ClN3O2/c1-2-25-19(24)15(11-21)13-23-18-10-16(20)8-9-17(18)22-12-14-6-4-3-5-7-14/h3-10,13,22-23H,2,12H2,1H3/b15-13+
InChIKeyZNLXCUBPGKEUMN-FYWRMAATSA-N
MW355.83 g/mol
LogP4.33
Rot. Bonds7

About ethyl (E)-3-[2-(benzylamino)-5-chloroanilino]-2-cyanoprop-2-enoate

ethyl (E)-3-[2-(benzylamino)-5-chloroanilino]-2-cyanoprop-2-enoate (PubChem CID 8811784) has the molecular formula C19H18ClN3O2 and a molecular weight of 355.83 g/mol. Its IUPAC name is ethyl (E)-3-[2-(benzylamino)-5-chloroanilino]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-(benzylamino)-5-chloroanilino]-2-cyanoprop-2-enoate
PubChem CID8811784
Molecular FormulaC19H18ClN3O2
Molecular Weight355.83 g/mol
Exact Mass355.11
IUPAC Nameethyl (E)-3-[2-(benzylamino)-5-chloroanilino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1cc(Cl)ccc1NCc1ccccc1
InChIInChI=1S/C19H18ClN3O2/c1-2-25-19(24)15(11-21)13-23-18-10-16(20)8-9-17(18)22-12-14-6-4-3-5-7-14/h3-10,13,22-23H,2,12H2,1H3/b15-13+
InChIKeyZNLXCUBPGKEUMN-FYWRMAATSA-N
XLogP4.33
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

ethyl (E)-2-cyano-3-[2-(2,4-dichlorophenoxy)anilino]prop-2-enoate
CID 2798697
ethyl (E)-2-cyano-3-[2-(2,4-dichlorophenyl)hydrazinyl]prop-2-enoate
CID 8812159
ethyl (E)-2-cyano-3-(2,4,5-trichloroanilino)prop-2-enoate
CID 17154962
ethyl (Z)-2-cyano-3-(2,3-dichloroanilino)prop-2-enoate
CID 41386519
ethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate
CID 8811229
ethyl 3-(2-benzoylanilino)-2-cyanoprop-2-enoate
CID 4652314
ethyl (E)-2-cyano-3-(2-propoxyanilino)prop-2-enoate
CID 8812471
ethyl (E)-3-[2-(2-chlorophenyl)hydrazinyl]-2-cyanoprop-2-enoate
CID 8811329
methyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]naphthalene-2-carboxylate
CID 75363765
ethyl (E)-2-cyano-3-[2-(2,5-dichlorobenzoyl)hydrazinyl]prop-2-enoate
CID 8811997
ethyl 2-cyano-3-[(1-methyl-3-phenylpyrazol-5-yl)amino]prop-2-enoate
CID 165344492
(Z)-N-benzyl-3-(4-chloro-2-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108830011

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-(benzylamino)-5-chloroanilino]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-(benzylamino)-5-chloroanilino]-2-cyanoprop-2-enoate (CID 8811784) is ethyl (E)-3-[2-(benzylamino)-5-chloroanilino]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-(benzylamino)-5-chloroanilino]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-(benzylamino)-5-chloroanilino]-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1cc(Cl)ccc1NCc1ccccc1.
What is the InChIKey of ethyl (E)-3-[2-(benzylamino)-5-chloroanilino]-2-cyanoprop-2-enoate?
The InChIKey is ZNLXCUBPGKEUMN-FYWRMAATSA-N. The full InChI is InChI=1S/C19H18ClN3O2/c1-2-25-19(24)15(11-21)13-23-18-10-16(20)8-9-17(18)22-12-14-6-4-3-5-7-14/h3-10,13,22-23H,2,12H2,1H3/b15-13+.
What are the key properties of ethyl (E)-3-[2-(benzylamino)-5-chloroanilino]-2-cyanoprop-2-enoate?
ethyl (E)-3-[2-(benzylamino)-5-chloroanilino]-2-cyanoprop-2-enoate has a molecular weight of 355.83 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-(benzylamino)-5-chloroanilino]-2-cyanoprop-2-enoate is sourced from PubChem (CID 8811784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).