2-[(E)-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylate;dihydrochloride

C24H28Cl2N3O4- — CID 21293633

IUPAC2-[(E)-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylate;dihydrochloride
SMILESCOc1ccc(/C=C/c2nc3c(C(=O)[O-])cccc3[nH]2)cc1OCCN1CCCCC1.Cl.Cl
InChIInChI=1S/C24H27N3O4.2ClH/c1-30-20-10-8-17(16-21(20)31-15-14-27-12-3-2-4-13-27)9-11-22-25-19-7-5-6-18(24(28)29)23(19)26-22;;/h5-11,16H,2-4,12-15H2,1H3,(H,25,26)(H,28,29);2*1H/p-1/b11-9+;;
InChIKeyDQTZRPDGJYOCEX-OTBYXNOXSA-M
MW493.41 g/mol
LogP3.81
Rot. Bonds8

About 2-[(E)-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylate;dihydrochloride

2-[(E)-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylate;dihydrochloride (PubChem CID 21293633) has the molecular formula C24H28Cl2N3O4- and a molecular weight of 493.41 g/mol. Its IUPAC name is 2-[(E)-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylate;dihydrochloride.

Molecular Properties

Compound Name2-[(E)-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylate;dihydrochloride
PubChem CID21293633
Molecular FormulaC24H28Cl2N3O4-
Molecular Weight493.41 g/mol
Exact Mass492.15
IUPAC Name2-[(E)-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylate;dihydrochloride
SMILESCOc1ccc(/C=C/c2nc3c(C(=O)[O-])cccc3[nH]2)cc1OCCN1CCCCC1.Cl.Cl
InChIInChI=1S/C24H27N3O4.2ClH/c1-30-20-10-8-17(16-21(20)31-15-14-27-12-3-2-4-13-27)9-11-22-25-19-7-5-6-18(24(28)29)23(19)26-22;;/h5-11,16H,2-4,12-15H2,1H3,(H,25,26)(H,28,29);2*1H/p-1/b11-9+;;
InChIKeyDQTZRPDGJYOCEX-OTBYXNOXSA-M
XLogP3.81
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(E)-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylate;dihydrochloride with MolForge

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Related Compounds

2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;hydrobromide
CID 21293673
2-[(E)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylate
CID 21293611
2-[2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid;dihydrochloride
CID 70420050
2-[2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;methanesulfonic acid
CID 173403529
methyl 2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate
CID 14254615
(E)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 42311398
2-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid
CID 70419349
2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid
CID 21293711
3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 20984224
methyl 2-[(E)-2-(4-methoxy-3-methylphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid
CID 14254648
N-[[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]methylidene]hydroxylamine
CID 22680522
methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;naphthalene-1-sulfonic acid
CID 14254666

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylate;dihydrochloride?
The IUPAC name of 2-[(E)-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylate;dihydrochloride (CID 21293633) is 2-[(E)-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylate;dihydrochloride.
What is the SMILES notation for 2-[(E)-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylate;dihydrochloride?
The canonical SMILES for 2-[(E)-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylate;dihydrochloride is COc1ccc(/C=C/c2nc3c(C(=O)[O-])cccc3[nH]2)cc1OCCN1CCCCC1.Cl.Cl.
What is the InChIKey of 2-[(E)-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylate;dihydrochloride?
The InChIKey is DQTZRPDGJYOCEX-OTBYXNOXSA-M. The full InChI is InChI=1S/C24H27N3O4.2ClH/c1-30-20-10-8-17(16-21(20)31-15-14-27-12-3-2-4-13-27)9-11-22-25-19-7-5-6-18(24(28)29)23(19)26-22;;/h5-11,16H,2-4,12-15H2,1H3,(H,25,26)(H,28,29);2*1H/p-1/b11-9+;;.
What are the key properties of 2-[(E)-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylate;dihydrochloride?
2-[(E)-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylate;dihydrochloride has a molecular weight of 493.41 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylate;dihydrochloride is sourced from PubChem (CID 21293633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).