ethyl (E)-3-[(2-tert-butyl-3H-benzimidazol-5-yl)amino]-2-cyanoprop-2-enoate

C17H20N4O2 — CID 8812284

IUPACethyl (E)-3-[(2-tert-butyl-3H-benzimidazol-5-yl)amino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccc2nc(C(C)(C)C)[nH]c2c1
InChIInChI=1S/C17H20N4O2/c1-5-23-15(22)11(9-18)10-19-12-6-7-13-14(8-12)21-16(20-13)17(2,3)4/h6-8,10,19H,5H2,1-4H3,(H,20,21)/b11-10+
InChIKeyOTSZTGLCAYLMJW-ZHACJKMWSA-N
MW312.37 g/mol
LogP3.24
Rot. Bonds4

About ethyl (E)-3-[(2-tert-butyl-3H-benzimidazol-5-yl)amino]-2-cyanoprop-2-enoate

ethyl (E)-3-[(2-tert-butyl-3H-benzimidazol-5-yl)amino]-2-cyanoprop-2-enoate (PubChem CID 8812284) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is ethyl (E)-3-[(2-tert-butyl-3H-benzimidazol-5-yl)amino]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2-tert-butyl-3H-benzimidazol-5-yl)amino]-2-cyanoprop-2-enoate
PubChem CID8812284
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Nameethyl (E)-3-[(2-tert-butyl-3H-benzimidazol-5-yl)amino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccc2nc(C(C)(C)C)[nH]c2c1
InChIInChI=1S/C17H20N4O2/c1-5-23-15(22)11(9-18)10-19-12-6-7-13-14(8-12)21-16(20-13)17(2,3)4/h6-8,10,19H,5H2,1-4H3,(H,20,21)/b11-10+
InChIKeyOTSZTGLCAYLMJW-ZHACJKMWSA-N
XLogP3.24
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.24
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-[4-(1H-benzimidazol-2-yl)anilino]-2-cyanoprop-2-enoate
CID 8811294
ethyl (E)-2-cyano-3-[(2,3-diphenylquinoxalin-6-yl)amino]prop-2-enoate
CID 15192373
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)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate
CID 10733296
ethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyanilino)prop-2-enoate
CID 8812536
ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954
ethyl (E)-2-cyano-3-[3-(dimethylcarbamoyl)anilino]prop-2-enoate
CID 17231934
ethyl 2-chloro-4-[[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]benzoate
CID 46231354
ethyl (E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoate
CID 2150064
2-tert-butyl-N-methoxy-3H-benzimidazol-5-amine
CID 155399354
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-[(2-tert-butyl-3H-benzimidazol-5-yl)amino]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2-tert-butyl-3H-benzimidazol-5-yl)amino]-2-cyanoprop-2-enoate (CID 8812284) is ethyl (E)-3-[(2-tert-butyl-3H-benzimidazol-5-yl)amino]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2-tert-butyl-3H-benzimidazol-5-yl)amino]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2-tert-butyl-3H-benzimidazol-5-yl)amino]-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1ccc2nc(C(C)(C)C)[nH]c2c1.
What is the InChIKey of ethyl (E)-3-[(2-tert-butyl-3H-benzimidazol-5-yl)amino]-2-cyanoprop-2-enoate?
The InChIKey is OTSZTGLCAYLMJW-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-5-23-15(22)11(9-18)10-19-12-6-7-13-14(8-12)21-16(20-13)17(2,3)4/h6-8,10,19H,5H2,1-4H3,(H,20,21)/b11-10+.
What are the key properties of ethyl (E)-3-[(2-tert-butyl-3H-benzimidazol-5-yl)amino]-2-cyanoprop-2-enoate?
ethyl (E)-3-[(2-tert-butyl-3H-benzimidazol-5-yl)amino]-2-cyanoprop-2-enoate has a molecular weight of 312.37 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2-tert-butyl-3H-benzimidazol-5-yl)amino]-2-cyanoprop-2-enoate is sourced from PubChem (CID 8812284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).