(Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[methyl(naphthalen-2-ylmethyl)amino]pent-2-enenitrile

C24H22N4O — CID 135789175

IUPAC(Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[methyl(naphthalen-2-ylmethyl)amino]pent-2-enenitrile
SMILESC[C@H](/C(O)=C(\C#N)c1nc2ccccc2[nH]1)N(C)Cc1ccc2ccccc2c1
InChIInChI=1S/C24H22N4O/c1-16(28(2)15-17-11-12-18-7-3-4-8-19(18)13-17)23(29)20(14-25)24-26-21-9-5-6-10-22(21)27-24/h3-13,16,29H,15H2,1-2H3,(H,26,27)/b23-20-/t16-/m1/s1
InChIKeyXPWQCGXFZRGGPW-LTRAUPRXSA-N
MW382.47 g/mol
LogP5.03
Rot. Bonds5

About (Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[methyl(naphthalen-2-ylmethyl)amino]pent-2-enenitrile

(Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[methyl(naphthalen-2-ylmethyl)amino]pent-2-enenitrile (PubChem CID 135789175) has the molecular formula C24H22N4O and a molecular weight of 382.47 g/mol. Its IUPAC name is (Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[methyl(naphthalen-2-ylmethyl)amino]pent-2-enenitrile.

Molecular Properties

Compound Name(Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[methyl(naphthalen-2-ylmethyl)amino]pent-2-enenitrile
PubChem CID135789175
Molecular FormulaC24H22N4O
Molecular Weight382.47 g/mol
Exact Mass382.18
IUPAC Name(Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[methyl(naphthalen-2-ylmethyl)amino]pent-2-enenitrile
SMILESC[C@H](/C(O)=C(\C#N)c1nc2ccccc2[nH]1)N(C)Cc1ccc2ccccc2c1
InChIInChI=1S/C24H22N4O/c1-16(28(2)15-17-11-12-18-7-3-4-8-19(18)13-17)23(29)20(14-25)24-26-21-9-5-6-10-22(21)27-24/h3-13,16,29H,15H2,1-2H3,(H,26,27)/b23-20-/t16-/m1/s1
InChIKeyXPWQCGXFZRGGPW-LTRAUPRXSA-N
XLogP5.03
TPSA75.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.47
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-methylamino]-N-(2,3-dimethylphenyl)acetamide
CID 135830552
(Z)-2-(1H-benzimidazol-2-yl)-4-[(4-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile
CID 135761693
(Z,4S)-2-(1H-benzimidazol-2-yl)-4-(2,4-dimethylphenyl)sulfanyl-3-hydroxypent-2-enenitrile
CID 135764347
[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 135749515
(Z,4R)-2-(1H-benzimidazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-methylhept-2-enenitrile
CID 135796307
(Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(4-methylpiperidin-1-yl)pent-2-enenitrile
CID 135556541
(Z,4S)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-morpholin-4-ium-4-ylpent-2-enenitrile
CID 135625211
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-fluorobenzoate
CID 135720110
methyl 2-[4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylacetate
CID 137218009
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 3-(3,4-dimethoxyphenyl)propanoate
CID 135764338
(Z)-2-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile
CID 135562919
(E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenyl-4-phenylsulfanylbut-2-enenitrile
CID 137220418

Frequently Asked Questions

What is the IUPAC name of (Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[methyl(naphthalen-2-ylmethyl)amino]pent-2-enenitrile?
The IUPAC name of (Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[methyl(naphthalen-2-ylmethyl)amino]pent-2-enenitrile (CID 135789175) is (Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[methyl(naphthalen-2-ylmethyl)amino]pent-2-enenitrile.
What is the SMILES notation for (Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[methyl(naphthalen-2-ylmethyl)amino]pent-2-enenitrile?
The canonical SMILES for (Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[methyl(naphthalen-2-ylmethyl)amino]pent-2-enenitrile is C[C@H](/C(O)=C(\C#N)c1nc2ccccc2[nH]1)N(C)Cc1ccc2ccccc2c1.
What is the InChIKey of (Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[methyl(naphthalen-2-ylmethyl)amino]pent-2-enenitrile?
The InChIKey is XPWQCGXFZRGGPW-LTRAUPRXSA-N. The full InChI is InChI=1S/C24H22N4O/c1-16(28(2)15-17-11-12-18-7-3-4-8-19(18)13-17)23(29)20(14-25)24-26-21-9-5-6-10-22(21)27-24/h3-13,16,29H,15H2,1-2H3,(H,26,27)/b23-20-/t16-/m1/s1.
What are the key properties of (Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[methyl(naphthalen-2-ylmethyl)amino]pent-2-enenitrile?
(Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[methyl(naphthalen-2-ylmethyl)amino]pent-2-enenitrile has a molecular weight of 382.47 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[methyl(naphthalen-2-ylmethyl)amino]pent-2-enenitrile is sourced from PubChem (CID 135789175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).