ethyl (E)-3-[4-(1H-benzimidazol-2-yl)anilino]-2-cyanoprop-2-enoate

C19H16N4O2 — CID 8811294

IUPACethyl (E)-3-[4-(1H-benzimidazol-2-yl)anilino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C19H16N4O2/c1-2-25-19(24)14(11-20)12-21-15-9-7-13(8-10-15)18-22-16-5-3-4-6-17(16)23-18/h3-10,12,21H,2H2,1H3,(H,22,23)/b14-12+
InChIKeyMGWXFACBTMIALD-WYMLVPIESA-N
MW332.36 g/mol
LogP3.61
Rot. Bonds5

About ethyl (E)-3-[4-(1H-benzimidazol-2-yl)anilino]-2-cyanoprop-2-enoate

ethyl (E)-3-[4-(1H-benzimidazol-2-yl)anilino]-2-cyanoprop-2-enoate (PubChem CID 8811294) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is ethyl (E)-3-[4-(1H-benzimidazol-2-yl)anilino]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(1H-benzimidazol-2-yl)anilino]-2-cyanoprop-2-enoate
PubChem CID8811294
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Nameethyl (E)-3-[4-(1H-benzimidazol-2-yl)anilino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C19H16N4O2/c1-2-25-19(24)14(11-20)12-21-15-9-7-13(8-10-15)18-22-16-5-3-4-6-17(16)23-18/h3-10,12,21H,2H2,1H3,(H,22,23)/b14-12+
InChIKeyMGWXFACBTMIALD-WYMLVPIESA-N
XLogP3.61
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.61
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)-3-(1H-benzimidazol-2-ylamino)-2-cyanoprop-2-enoate
CID 12955102
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
ethyl (E)-3-[(2-tert-butyl-3H-benzimidazol-5-yl)amino]-2-cyanoprop-2-enoate
CID 8812284
ethyl (E)-2-cyano-3-[(2,3-diphenylquinoxalin-6-yl)amino]prop-2-enoate
CID 15192373
ethyl (Z)-2-cyano-3-[(4-oxo-3H-quinazolin-2-yl)amino]prop-2-enoate
CID 135603706
ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954
ethyl 2-cyano-3-(quinolin-2-ylamino)prop-2-enoate
CID 70633577
ethyl (E)-2-cyano-3-(1H-indazol-3-ylamino)prop-2-enoate
CID 122360524
ethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate
CID 41386505
ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(cyanoamino)prop-2-enoate
CID 5471367
N-[4-(1H-benzimidazol-2-yl)phenyl]octadecanamide
CID 101392453
ethyl (E)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate
CID 8811343

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(1H-benzimidazol-2-yl)anilino]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(1H-benzimidazol-2-yl)anilino]-2-cyanoprop-2-enoate (CID 8811294) is ethyl (E)-3-[4-(1H-benzimidazol-2-yl)anilino]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(1H-benzimidazol-2-yl)anilino]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(1H-benzimidazol-2-yl)anilino]-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1ccc(-c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of ethyl (E)-3-[4-(1H-benzimidazol-2-yl)anilino]-2-cyanoprop-2-enoate?
The InChIKey is MGWXFACBTMIALD-WYMLVPIESA-N. The full InChI is InChI=1S/C19H16N4O2/c1-2-25-19(24)14(11-20)12-21-15-9-7-13(8-10-15)18-22-16-5-3-4-6-17(16)23-18/h3-10,12,21H,2H2,1H3,(H,22,23)/b14-12+.
What are the key properties of ethyl (E)-3-[4-(1H-benzimidazol-2-yl)anilino]-2-cyanoprop-2-enoate?
ethyl (E)-3-[4-(1H-benzimidazol-2-yl)anilino]-2-cyanoprop-2-enoate has a molecular weight of 332.36 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(1H-benzimidazol-2-yl)anilino]-2-cyanoprop-2-enoate is sourced from PubChem (CID 8811294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).