2-(2-methylbenzimidazol-1-yl)ethyl (Z)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate

C21H21N3O3 — CID 94644270

IUPAC2-(2-methylbenzimidazol-1-yl)ethyl (Z)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate
SMILESCNC(=O)c1ccc(/C=C\C(=O)OCCn2c(C)nc3ccccc32)cc1
InChIInChI=1S/C21H21N3O3/c1-15-23-18-5-3-4-6-19(18)24(15)13-14-27-20(25)12-9-16-7-10-17(11-8-16)21(26)22-2/h3-12H,13-14H2,1-2H3,(H,22,26)/b12-9-
InChIKeyQUCWREHSPKUFPA-XFXZXTDPSA-N
MW363.42 g/mol
LogP2.96
Rot. Bonds6

About 2-(2-methylbenzimidazol-1-yl)ethyl (Z)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate

2-(2-methylbenzimidazol-1-yl)ethyl (Z)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate (PubChem CID 94644270) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-(2-methylbenzimidazol-1-yl)ethyl (Z)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-(2-methylbenzimidazol-1-yl)ethyl (Z)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate
PubChem CID94644270
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name2-(2-methylbenzimidazol-1-yl)ethyl (Z)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate
SMILESCNC(=O)c1ccc(/C=C\C(=O)OCCn2c(C)nc3ccccc32)cc1
InChIInChI=1S/C21H21N3O3/c1-15-23-18-5-3-4-6-19(18)24(15)13-14-27-20(25)12-9-16-7-10-17(11-8-16)21(26)22-2/h3-12H,13-14H2,1-2H3,(H,22,26)/b12-9-
InChIKeyQUCWREHSPKUFPA-XFXZXTDPSA-N
XLogP2.96
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-methyl-4-oxoquinazolin-3-yl)ethyl 3-phenylprop-2-enoate
CID 71964243
(E)-3-(4-acetamidophenyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide
CID 31266525
hydrazinyl 3-(2-methylbenzimidazol-1-yl)propanoate
CID 66337324
2-[2,4,6-trioxo-3,5-bis[2-(3-phenylprop-2-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-phenylprop-2-enoate
CID 89491265
1-(4-methoxybutyl)-2-methylbenzimidazole
CID 104649828
3-(2-methylbenzimidazol-1-yl)propanehydrazide
CID 4738084
N-[2-(2-methylbenzimidazol-1-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 40716581
4-acetamido-N-[3-(2-methylbenzimidazol-1-yl)propyl]benzamide
CID 134036907
2-(2-methylbenzimidazol-1-yl)acetic acid
CID 75530217
2-(2-methylbenzimidazol-1-yl)ethanol
CID 761926
4-[(1-ethylbenzimidazol-2-yl)amino]-N-methylbenzamide
CID 73051445
methyl 2-[2-(2-methylbenzimidazol-1-yl)ethylsulfanyl]propanoate
CID 91659946

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbenzimidazol-1-yl)ethyl (Z)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate?
The IUPAC name of 2-(2-methylbenzimidazol-1-yl)ethyl (Z)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate (CID 94644270) is 2-(2-methylbenzimidazol-1-yl)ethyl (Z)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for 2-(2-methylbenzimidazol-1-yl)ethyl (Z)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate?
The canonical SMILES for 2-(2-methylbenzimidazol-1-yl)ethyl (Z)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate is CNC(=O)c1ccc(/C=C\C(=O)OCCn2c(C)nc3ccccc32)cc1.
What is the InChIKey of 2-(2-methylbenzimidazol-1-yl)ethyl (Z)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate?
The InChIKey is QUCWREHSPKUFPA-XFXZXTDPSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-15-23-18-5-3-4-6-19(18)24(15)13-14-27-20(25)12-9-16-7-10-17(11-8-16)21(26)22-2/h3-12H,13-14H2,1-2H3,(H,22,26)/b12-9-.
What are the key properties of 2-(2-methylbenzimidazol-1-yl)ethyl (Z)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate?
2-(2-methylbenzimidazol-1-yl)ethyl (Z)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate has a molecular weight of 363.42 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbenzimidazol-1-yl)ethyl (Z)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 94644270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).