2-[(E)-3-(2,5-dihydroxy-3,4,6-trimethylphenyl)prop-2-enyl]-3H-benzimidazole-5-carboxamide

C20H21N3O3 — CID 123673843

IUPAC2-[(E)-3-(2,5-dihydroxy-3,4,6-trimethylphenyl)prop-2-enyl]-3H-benzimidazole-5-carboxamide
SMILESCc1c(C)c(O)c(/C=C/Cc2nc3ccc(C(N)=O)cc3[nH]2)c(C)c1O
InChIInChI=1S/C20H21N3O3/c1-10-11(2)19(25)14(12(3)18(10)24)5-4-6-17-22-15-8-7-13(20(21)26)9-16(15)23-17/h4-5,7-9,24-25H,6H2,1-3H3,(H2,21,26)(H,22,23)/b5-4+
InChIKeyWELKHCMNPXELKL-SNAWJCMRSA-N
MW351.41 g/mol
LogP3.25
Rot. Bonds4

About 2-[(E)-3-(2,5-dihydroxy-3,4,6-trimethylphenyl)prop-2-enyl]-3H-benzimidazole-5-carboxamide

2-[(E)-3-(2,5-dihydroxy-3,4,6-trimethylphenyl)prop-2-enyl]-3H-benzimidazole-5-carboxamide (PubChem CID 123673843) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-[(E)-3-(2,5-dihydroxy-3,4,6-trimethylphenyl)prop-2-enyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(E)-3-(2,5-dihydroxy-3,4,6-trimethylphenyl)prop-2-enyl]-3H-benzimidazole-5-carboxamide
PubChem CID123673843
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name2-[(E)-3-(2,5-dihydroxy-3,4,6-trimethylphenyl)prop-2-enyl]-3H-benzimidazole-5-carboxamide
SMILESCc1c(C)c(O)c(/C=C/Cc2nc3ccc(C(N)=O)cc3[nH]2)c(C)c1O
InChIInChI=1S/C20H21N3O3/c1-10-11(2)19(25)14(12(3)18(10)24)5-4-6-17-22-15-8-7-13(20(21)26)9-16(15)23-17/h4-5,7-9,24-25H,6H2,1-3H3,(H2,21,26)(H,22,23)/b5-4+
InChIKeyWELKHCMNPXELKL-SNAWJCMRSA-N
XLogP3.25
TPSA112.23 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3H-benzimidazole-5-carboxamide
CID 130960891
[amino-[2-[[6-[amino(azaniumylidene)methyl]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]methylidene]azanium
CID 2386
1-(2-ethyl-3H-benzimidazol-5-yl)propan-1-one
CID 39104518
2-[(4-tert-butylphenyl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 145226643
ethyl 2-(chloromethyl)-3H-benzimidazole-5-carboxylate;hydrochloride
CID 166000746
2-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 54496754
2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 70082480
2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-5-carboxylic acid
CID 165456701
1-(2-ethyl-3H-benzimidazol-5-yl)-2-methylpropan-1-one
CID 82493033
2-(3,3-dimethylbutyl)-3H-benzimidazole-5-carboxylic acid
CID 11288070
N-(2-carbamoylphenyl)-2-ethyl-3H-benzimidazole-5-carboxamide
CID 110765583
4-[[2-(2-ethyl-3H-benzimidazol-5-yl)acetyl]amino]benzamide
CID 110772780

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(2,5-dihydroxy-3,4,6-trimethylphenyl)prop-2-enyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[(E)-3-(2,5-dihydroxy-3,4,6-trimethylphenyl)prop-2-enyl]-3H-benzimidazole-5-carboxamide (CID 123673843) is 2-[(E)-3-(2,5-dihydroxy-3,4,6-trimethylphenyl)prop-2-enyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(E)-3-(2,5-dihydroxy-3,4,6-trimethylphenyl)prop-2-enyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(E)-3-(2,5-dihydroxy-3,4,6-trimethylphenyl)prop-2-enyl]-3H-benzimidazole-5-carboxamide is Cc1c(C)c(O)c(/C=C/Cc2nc3ccc(C(N)=O)cc3[nH]2)c(C)c1O.
What is the InChIKey of 2-[(E)-3-(2,5-dihydroxy-3,4,6-trimethylphenyl)prop-2-enyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is WELKHCMNPXELKL-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-10-11(2)19(25)14(12(3)18(10)24)5-4-6-17-22-15-8-7-13(20(21)26)9-16(15)23-17/h4-5,7-9,24-25H,6H2,1-3H3,(H2,21,26)(H,22,23)/b5-4+.
What are the key properties of 2-[(E)-3-(2,5-dihydroxy-3,4,6-trimethylphenyl)prop-2-enyl]-3H-benzimidazole-5-carboxamide?
2-[(E)-3-(2,5-dihydroxy-3,4,6-trimethylphenyl)prop-2-enyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 3.25, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(2,5-dihydroxy-3,4,6-trimethylphenyl)prop-2-enyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 123673843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).