1-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid

C30H33N3O4 — CID 25070960

IUPAC1-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid
SMILESCCOc1cc(CN2CCC(n3c(C)nc4cc(C(=O)O)ccc43)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C30H33N3O4/c1-3-36-29-17-23(9-12-28(29)37-20-22-7-5-4-6-8-22)19-32-15-13-25(14-16-32)33-21(2)31-26-18-24(30(34)35)10-11-27(26)33/h4-12,17-18,25H,3,13-16,19-20H2,1-2H3,(H,34,35)
InChIKeyDFKHMXFDBYYMAS-UHFFFAOYSA-N
MW499.61 g/mol
LogP5.86
Rot. Bonds9

About 1-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid

1-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid (PubChem CID 25070960) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is 1-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid
PubChem CID25070960
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC Name1-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid
SMILESCCOc1cc(CN2CCC(n3c(C)nc4cc(C(=O)O)ccc43)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C30H33N3O4/c1-3-36-29-17-23(9-12-28(29)37-20-22-7-5-4-6-8-22)19-32-15-13-25(14-16-32)33-21(2)31-26-18-24(30(34)35)10-11-27(26)33/h4-12,17-18,25H,3,13-16,19-20H2,1-2H3,(H,34,35)
InChIKeyDFKHMXFDBYYMAS-UHFFFAOYSA-N
XLogP5.86
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid
CID 25070317
1-cyclopentyl-2-(3,4-diethoxyphenyl)benzimidazole-5-carboxylic acid
CID 23515674
1-(1-benzylpiperidin-4-yl)-2-methylbenzimidazole
CID 21193036
[1-[1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate
CID 68525571
2-(1-benzylpiperidin-4-yl)-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 10179321
2-methyl-1-(4-methylcyclohexyl)benzimidazole-5-carboxylic acid
CID 43322927
1-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid
CID 24970301
2-methyl-1-(3-methylcyclopentyl)benzimidazole-5-carboxylic acid
CID 114549180
1-(1-ethylpiperidin-3-yl)-2-methylbenzimidazole-5-carboxylic acid
CID 61478085
1-cyclopentyl-2-(3-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid
CID 23515913
1-[1-[(3,5-diethoxy-4-ethoxycarbonylphenyl)methyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 25069992
3-ethoxy-4-(pyrimidin-2-ylmethoxy)benzoic acid
CID 62700677

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 1-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid (CID 25070960) is 1-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid is CCOc1cc(CN2CCC(n3c(C)nc4cc(C(=O)O)ccc43)CC2)ccc1OCc1ccccc1.
What is the InChIKey of 1-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid?
The InChIKey is DFKHMXFDBYYMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-3-36-29-17-23(9-12-28(29)37-20-22-7-5-4-6-8-22)19-32-15-13-25(14-16-32)33-21(2)31-26-18-24(30(34)35)10-11-27(26)33/h4-12,17-18,25H,3,13-16,19-20H2,1-2H3,(H,34,35).
What are the key properties of 1-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid?
1-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid has a molecular weight of 499.61 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 25070960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).