2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride

C24H27ClN4O3 — CID 17324429

IUPAC2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride
SMILESCCOc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCC(=O)NC(C)(C)C.Cl
InChIInChI=1S/C24H26N4O3.ClH/c1-5-30-21-13-16(10-11-20(21)31-15-22(29)28-24(2,3)4)12-17(14-25)23-26-18-8-6-7-9-19(18)27-23;/h6-13H,5,15H2,1-4H3,(H,26,27)(H,28,29);1H/b17-12+;
InChIKeyUJWSJWQJLUXXQU-KCUXUEJTSA-N
MW454.96 g/mol
LogP4.74
Rot. Bonds7

About 2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride

2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride (PubChem CID 17324429) has the molecular formula C24H27ClN4O3 and a molecular weight of 454.96 g/mol. Its IUPAC name is 2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride
PubChem CID17324429
Molecular FormulaC24H27ClN4O3
Molecular Weight454.96 g/mol
Exact Mass454.18
IUPAC Name2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride
SMILESCCOc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCC(=O)NC(C)(C)C.Cl
InChIInChI=1S/C24H26N4O3.ClH/c1-5-30-21-13-16(10-11-20(21)31-15-22(29)28-24(2,3)4)12-17(14-25)23-26-18-8-6-7-9-19(18)27-23;/h6-13H,5,15H2,1-4H3,(H,26,27)(H,28,29);1H/b17-12+;
InChIKeyUJWSJWQJLUXXQU-KCUXUEJTSA-N
XLogP4.74
TPSA100.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]acetic acid
CID 4112827
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enenitrile
CID 124650780
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enenitrile
CID 74766378
2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-(3-nitrophenyl)acetamide
CID 71950538
2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 3154208
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile
CID 110537446
(E)-2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 126379337
2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 3899773
2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 5116299
methyl 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]acetate
CID 2947602
3-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyanilino]benzoic acid
CID 73372336
2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(4-nitrophenyl)acetamide
CID 6237634

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride?
The IUPAC name of 2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride (CID 17324429) is 2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride.
What is the SMILES notation for 2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride?
The canonical SMILES for 2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride is CCOc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCC(=O)NC(C)(C)C.Cl.
What is the InChIKey of 2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride?
The InChIKey is UJWSJWQJLUXXQU-KCUXUEJTSA-N. The full InChI is InChI=1S/C24H26N4O3.ClH/c1-5-30-21-13-16(10-11-20(21)31-15-22(29)28-24(2,3)4)12-17(14-25)23-26-18-8-6-7-9-19(18)27-23;/h6-13H,5,15H2,1-4H3,(H,26,27)(H,28,29);1H/b17-12+;.
What are the key properties of 2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride?
2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride has a molecular weight of 454.96 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride is sourced from PubChem (CID 17324429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).