(Z)-3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile

C23H25N5O2 — CID 135779711

IUPAC(Z)-3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
SMILESCOc1ccc(N2CCN(C/C(O)=C(\C#N)c3nc4ccccc4n3C)CC2)cc1
InChIInChI=1S/C23H25N5O2/c1-26-21-6-4-3-5-20(21)25-23(26)19(15-24)22(29)16-27-11-13-28(14-12-27)17-7-9-18(30-2)10-8-17/h3-10,29H,11-14,16H2,1-2H3/b22-19-
InChIKeySAWVJPFKJLXKHA-QOCHGBHMSA-N
MW403.49 g/mol
LogP3.20
Rot. Bonds5

About (Z)-3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile

(Z)-3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile (PubChem CID 135779711) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is (Z)-3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
PubChem CID135779711
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name(Z)-3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
SMILESCOc1ccc(N2CCN(C/C(O)=C(\C#N)c3nc4ccccc4n3C)CC2)cc1
InChIInChI=1S/C23H25N5O2/c1-26-21-6-4-3-5-20(21)25-23(26)19(15-24)22(29)16-27-11-13-28(14-12-27)17-7-9-18(30-2)10-8-17/h3-10,29H,11-14,16H2,1-2H3/b22-19-
InChIKeySAWVJPFKJLXKHA-QOCHGBHMSA-N
XLogP3.20
TPSA77.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-(3-methylpiperidin-1-yl)but-2-enenitrile
CID 4982560
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-phenylsulfanylbut-2-enenitrile
CID 135469822
(Z)-4-(azepan-1-ium-1-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 135678668
(Z)-4-(N-ethylanilino)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 135678661
(Z)-4-[cyclohexyl(methyl)amino]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 135678667
3-hydroxy-4-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enenitrile
CID 5051221
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 2873155
(Z)-3-hydroxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile
CID 135779745
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylethanone
CID 863811
4-bromo-4,4-difluoro-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 4702453
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 3-methoxy-4-methylbenzoate
CID 135735264
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] (2S)-2-phenylsulfanylpropanoate
CID 135774616

Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
The IUPAC name of (Z)-3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile (CID 135779711) is (Z)-3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile.
What is the SMILES notation for (Z)-3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
The canonical SMILES for (Z)-3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile is COc1ccc(N2CCN(C/C(O)=C(\C#N)c3nc4ccccc4n3C)CC2)cc1.
What is the InChIKey of (Z)-3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
The InChIKey is SAWVJPFKJLXKHA-QOCHGBHMSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-26-21-6-4-3-5-20(21)25-23(26)19(15-24)22(29)16-27-11-13-28(14-12-27)17-7-9-18(30-2)10-8-17/h3-10,29H,11-14,16H2,1-2H3/b22-19-.
What are the key properties of (Z)-3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
(Z)-3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile has a molecular weight of 403.49 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile is sourced from PubChem (CID 135779711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).