2-[[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-(4-methylphenyl)acetamide

C21H21N5O2 — CID 135761656

IUPAC2-[[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)C/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H21N5O2/c1-14-7-9-15(10-8-14)23-20(28)13-26(2)12-19(27)16(11-22)21-24-17-5-3-4-6-18(17)25-21/h3-10,27H,12-13H2,1-2H3,(H,23,28)(H,24,25)/b19-16-
InChIKeyHHEIXPMOWPBDNI-MNDPQUGUSA-N
MW375.43 g/mol
LogP3.23
Rot. Bonds6

About 2-[[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-(4-methylphenyl)acetamide

2-[[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-(4-methylphenyl)acetamide (PubChem CID 135761656) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-[[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-(4-methylphenyl)acetamide
PubChem CID135761656
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name2-[[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)C/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H21N5O2/c1-14-7-9-15(10-8-14)23-20(28)13-26(2)12-19(27)16(11-22)21-24-17-5-3-4-6-18(17)25-21/h3-10,27H,12-13H2,1-2H3,(H,23,28)(H,24,25)/b19-16-
InChIKeyHHEIXPMOWPBDNI-MNDPQUGUSA-N
XLogP3.23
TPSA105.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.23
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

2-[[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-tert-butylacetamide
CID 135809797
2-[[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 137267583
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 135722613
(Z)-2-(1H-benzimidazol-2-yl)-4-[(4-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile
CID 135761693
(Z)-2-(1H-benzimidazol-2-yl)-4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile
CID 135761695
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 2417858
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 135466210
2-[[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-methylamino]-N-(2,3-dimethylphenyl)acetamide
CID 135830552
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(Z)-1-(4-methylphenyl)ethylideneamino]oxybut-2-enenitrile
CID 135927564
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 135625720
potassium (E)-1-anilino-2-(1H-benzimidazol-2-yl)-2-cyanoethenethiolate
CID 10871244
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methoxyacetate
CID 2396505

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-(4-methylphenyl)acetamide (CID 135761656) is 2-[[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN(C)C/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 2-[[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-(4-methylphenyl)acetamide?
The InChIKey is HHEIXPMOWPBDNI-MNDPQUGUSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-14-7-9-15(10-8-14)23-20(28)13-26(2)12-19(27)16(11-22)21-24-17-5-3-4-6-18(17)25-21/h3-10,27H,12-13H2,1-2H3,(H,23,28)(H,24,25)/b19-16-.
What are the key properties of 2-[[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-(4-methylphenyl)acetamide?
2-[[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-(4-methylphenyl)acetamide has a molecular weight of 375.43 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 135761656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).