2-[[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-methylamino]-N-(2,3-dimethylphenyl)acetamide

C23H25N5O2 — CID 135830552

IUPAC2-[[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-methylamino]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN(C)[C@H](C)/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c1C
InChIInChI=1S/C23H25N5O2/c1-14-8-7-11-18(15(14)2)25-21(29)13-28(4)16(3)22(30)17(12-24)23-26-19-9-5-6-10-20(19)27-23/h5-11,16,30H,13H2,1-4H3,(H,25,29)(H,26,27)/b22-17-/t16-/m1/s1
InChIKeyJVEHDKKMKOIKBK-ZESIPNTPSA-N
MW403.49 g/mol
LogP3.93
Rot. Bonds6

About 2-[[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-methylamino]-N-(2,3-dimethylphenyl)acetamide

2-[[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-methylamino]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 135830552) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 2-[[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-methylamino]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-methylamino]-N-(2,3-dimethylphenyl)acetamide
PubChem CID135830552
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name2-[[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-methylamino]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN(C)[C@H](C)/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c1C
InChIInChI=1S/C23H25N5O2/c1-14-8-7-11-18(15(14)2)25-21(29)13-28(4)16(3)22(30)17(12-24)23-26-19-9-5-6-10-20(19)27-23/h5-11,16,30H,13H2,1-4H3,(H,25,29)(H,26,27)/b22-17-/t16-/m1/s1
InChIKeyJVEHDKKMKOIKBK-ZESIPNTPSA-N
XLogP3.93
TPSA105.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.93
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,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 135830549
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 135722613
2-[[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-tert-butylacetamide
CID 135809797
methyl 2-[4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylacetate
CID 137218009
(2R)-N-benzyl-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-N-ethylpropanamide
CID 9287521
N-[4-[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylphenyl]acetamide
CID 135798294
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 135757044
(Z,4S)-4-(4-acetylpiperazin-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile
CID 135625217
2-[[(1R)-1-(2-chlorophenyl)ethyl]-methylamino]-N-(2,3-dimethylphenyl)acetamide
CID 9287667
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2,3-dimethylphenyl)propanamide
CID 42270862
(Z,4R)-2-(1H-benzimidazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-methylhept-2-enenitrile
CID 135796307
(Z,4S)-2-(1H-benzimidazol-2-yl)-4-(2,4-dimethylphenyl)sulfanyl-3-hydroxypent-2-enenitrile
CID 135764347

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-methylamino]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-methylamino]-N-(2,3-dimethylphenyl)acetamide (CID 135830552) is 2-[[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-methylamino]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-methylamino]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-methylamino]-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)CN(C)[C@H](C)/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c1C.
What is the InChIKey of 2-[[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-methylamino]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is JVEHDKKMKOIKBK-ZESIPNTPSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-14-8-7-11-18(15(14)2)25-21(29)13-28(4)16(3)22(30)17(12-24)23-26-19-9-5-6-10-20(19)27-23/h5-11,16,30H,13H2,1-4H3,(H,25,29)(H,26,27)/b22-17-/t16-/m1/s1.
What are the key properties of 2-[[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-methylamino]-N-(2,3-dimethylphenyl)acetamide?
2-[[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-methylamino]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 403.49 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-methylamino]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 135830552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).