(Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile

C24H28N5O2+ — CID 135571567

IUPAC(Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile
SMILESCCOc1ccccc1N1CC[NH+]([C@H](C)/C(O)=C(\C#N)c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C24H27N5O2/c1-3-31-22-11-7-6-10-21(22)29-14-12-28(13-15-29)17(2)23(30)18(16-25)24-26-19-8-4-5-9-20(19)27-24/h4-11,17,30H,3,12-15H2,1-2H3,(H,26,27)/p+1/b23-18-/t17-/m1/s1
InChIKeyQNLLXBQXSRENCX-USMQXWLVSA-O
MW418.52 g/mol
LogP2.55
Rot. Bonds6

About (Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile

(Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile (PubChem CID 135571567) has the molecular formula C24H28N5O2+ and a molecular weight of 418.52 g/mol. Its IUPAC name is (Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile.

Molecular Properties

Compound Name(Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile
PubChem CID135571567
Molecular FormulaC24H28N5O2+
Molecular Weight418.52 g/mol
Exact Mass418.22
IUPAC Name(Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile
SMILESCCOc1ccccc1N1CC[NH+]([C@H](C)/C(O)=C(\C#N)c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C24H27N5O2/c1-3-31-22-11-7-6-10-21(22)29-14-12-28(13-15-29)17(2)23(30)18(16-25)24-26-19-8-4-5-9-20(19)27-24/h4-11,17,30H,3,12-15H2,1-2H3,(H,26,27)/p+1/b23-18-/t17-/m1/s1
InChIKeyQNLLXBQXSRENCX-USMQXWLVSA-O
XLogP2.55
TPSA89.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile
CID 135571742
(Z)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-hydroxybut-2-enenitrile
CID 135761629
(Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile
CID 135571893
(Z,4S)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-morpholin-4-ium-4-ylpent-2-enenitrile
CID 135625211
(Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxypent-2-enenitrile
CID 135779678
2-(1H-benzimidazol-2-yl)-4-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-3-hydroxybut-2-enenitrile
CID 4036503
(Z,4R)-2-(1H-benzimidazol-2-yl)-4-(2,5-dichlorophenoxy)-3-hydroxypent-2-enenitrile
CID 135725399
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 78888251
methyl 2-[4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylacetate
CID 137218009
[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 135841296
(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 9430403
(Z,4R)-2-(1H-benzimidazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-methylhept-2-enenitrile
CID 135796307

Frequently Asked Questions

What is the IUPAC name of (Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile?
The IUPAC name of (Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile (CID 135571567) is (Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile.
What is the SMILES notation for (Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile?
The canonical SMILES for (Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile is CCOc1ccccc1N1CC[NH+]([C@H](C)/C(O)=C(\C#N)c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of (Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile?
The InChIKey is QNLLXBQXSRENCX-USMQXWLVSA-O. The full InChI is InChI=1S/C24H27N5O2/c1-3-31-22-11-7-6-10-21(22)29-14-12-28(13-15-29)17(2)23(30)18(16-25)24-26-19-8-4-5-9-20(19)27-24/h4-11,17,30H,3,12-15H2,1-2H3,(H,26,27)/p+1/b23-18-/t17-/m1/s1.
What are the key properties of (Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile?
(Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile has a molecular weight of 418.52 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile is sourced from PubChem (CID 135571567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).