(Z)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-hydroxybut-2-enenitrile

C23H25N5O2 — CID 135761629

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-hydroxybut-2-enenitrile
SMILESCCOc1ccccc1N1CCN(C/C(O)=C(\C#N)c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C23H25N5O2/c1-2-30-22-10-6-5-9-20(22)28-13-11-27(12-14-28)16-21(29)17(15-24)23-25-18-7-3-4-8-19(18)26-23/h3-10,29H,2,11-14,16H2,1H3,(H,25,26)/b21-17-
InChIKeyGUTLTAQTGHNJAO-FXBPSFAMSA-N
MW403.49 g/mol
LogP3.58
Rot. Bonds6

About (Z)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-hydroxybut-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-hydroxybut-2-enenitrile (PubChem CID 135761629) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-hydroxybut-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-hydroxybut-2-enenitrile
PubChem CID135761629
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-hydroxybut-2-enenitrile
SMILESCCOc1ccccc1N1CCN(C/C(O)=C(\C#N)c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C23H25N5O2/c1-2-30-22-10-6-5-9-20(22)28-13-11-27(12-14-28)16-21(29)17(15-24)23-25-18-7-3-4-8-19(18)26-23/h3-10,29H,2,11-14,16H2,1H3,(H,25,26)/b21-17-
InChIKeyGUTLTAQTGHNJAO-FXBPSFAMSA-N
XLogP3.58
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile
CID 135571567
2-(1H-benzimidazol-2-yl)-4-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-3-hydroxybut-2-enenitrile
CID 4036503
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enenitrile
CID 135587922
2-(1H-benzimidazol-2-yl)-4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile
CID 4636975
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]but-2-enenitrile
CID 135932925
3-hydroxy-4-(4-methylpiperidin-1-yl)-2-(4-oxo-3H-quinazolin-2-yl)but-2-enenitrile
CID 137240773
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 78888251
2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile
CID 3511394
ethane;1-(2-ethoxyphenyl)piperazine
CID 142040905
(Z)-4-(azepan-1-ium-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile
CID 135830761
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78782303
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile
CID 135736338

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-hydroxybut-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-hydroxybut-2-enenitrile (CID 135761629) is (Z)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-hydroxybut-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-hydroxybut-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-hydroxybut-2-enenitrile is CCOc1ccccc1N1CCN(C/C(O)=C(\C#N)c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-hydroxybut-2-enenitrile?
The InChIKey is GUTLTAQTGHNJAO-FXBPSFAMSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-2-30-22-10-6-5-9-20(22)28-13-11-27(12-14-28)16-21(29)17(15-24)23-25-18-7-3-4-8-19(18)26-23/h3-10,29H,2,11-14,16H2,1H3,(H,25,26)/b21-17-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-hydroxybut-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-hydroxybut-2-enenitrile has a molecular weight of 403.49 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 135761629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).