1-[1-[(3,5-diethoxy-4-ethoxycarbonylphenyl)methyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid

C27H33N3O7 — CID 25069992

IUPAC1-[1-[(3,5-diethoxy-4-ethoxycarbonylphenyl)methyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid
SMILESCCOC(=O)c1c(OCC)cc(CN2CCC(n3c(=O)[nH]c4cc(C(=O)O)ccc43)CC2)cc1OCC
InChIInChI=1S/C27H33N3O7/c1-4-35-22-13-17(14-23(36-5-2)24(22)26(33)37-6-3)16-29-11-9-19(10-12-29)30-21-8-7-18(25(31)32)15-20(21)28-27(30)34/h7-8,13-15,19H,4-6,9-12,16H2,1-3H3,(H,28,34)(H,31,32)
InChIKeyUGCGVIQXLYHYCE-UHFFFAOYSA-N
MW511.58 g/mol
LogP3.84
Rot. Bonds10

About 1-[1-[(3,5-diethoxy-4-ethoxycarbonylphenyl)methyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid

1-[1-[(3,5-diethoxy-4-ethoxycarbonylphenyl)methyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid (PubChem CID 25069992) has the molecular formula C27H33N3O7 and a molecular weight of 511.58 g/mol. Its IUPAC name is 1-[1-[(3,5-diethoxy-4-ethoxycarbonylphenyl)methyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(3,5-diethoxy-4-ethoxycarbonylphenyl)methyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid
PubChem CID25069992
Molecular FormulaC27H33N3O7
Molecular Weight511.58 g/mol
Exact Mass511.23
IUPAC Name1-[1-[(3,5-diethoxy-4-ethoxycarbonylphenyl)methyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid
SMILESCCOC(=O)c1c(OCC)cc(CN2CCC(n3c(=O)[nH]c4cc(C(=O)O)ccc43)CC2)cc1OCC
InChIInChI=1S/C27H33N3O7/c1-4-35-22-13-17(14-23(36-5-2)24(22)26(33)37-6-3)16-29-11-9-19(10-12-29)30-21-8-7-18(25(31)32)15-20(21)28-27(30)34/h7-8,13-15,19H,4-6,9-12,16H2,1-3H3,(H,28,34)(H,31,32)
InChIKeyUGCGVIQXLYHYCE-UHFFFAOYSA-N
XLogP3.84
TPSA123.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[1-[(3,5-diethoxy-4-ethoxycarbonylphenyl)methyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

3-[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 141215819
ethyl 2-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethylcarbamoylamino]acetate
CID 53470248
methyl 1-cyclopropyl-2-oxo-3H-benzimidazole-5-carboxylate
CID 83415039
1-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid
CID 25070317
1-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid
CID 24970301
1-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid
CID 25070960
3-[1-(4-ethoxybenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 51245657
ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate
CID 127031186
2-[2-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenoxy]propanoic acid
CID 131935846
ethyl 4-[[4-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]methyl]-2,6-diethoxybenzoate
CID 46882832
3-cyclopropyl-6-[2-(methylamino)acetyl]-1H-benzimidazol-2-one
CID 117365069
1-(1-ethoxy-1-oxopropan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 61498727

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,5-diethoxy-4-ethoxycarbonylphenyl)methyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 1-[1-[(3,5-diethoxy-4-ethoxycarbonylphenyl)methyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid (CID 25069992) is 1-[1-[(3,5-diethoxy-4-ethoxycarbonylphenyl)methyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[1-[(3,5-diethoxy-4-ethoxycarbonylphenyl)methyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[1-[(3,5-diethoxy-4-ethoxycarbonylphenyl)methyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid is CCOC(=O)c1c(OCC)cc(CN2CCC(n3c(=O)[nH]c4cc(C(=O)O)ccc43)CC2)cc1OCC.
What is the InChIKey of 1-[1-[(3,5-diethoxy-4-ethoxycarbonylphenyl)methyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid?
The InChIKey is UGCGVIQXLYHYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O7/c1-4-35-22-13-17(14-23(36-5-2)24(22)26(33)37-6-3)16-29-11-9-19(10-12-29)30-21-8-7-18(25(31)32)15-20(21)28-27(30)34/h7-8,13-15,19H,4-6,9-12,16H2,1-3H3,(H,28,34)(H,31,32).
What are the key properties of 1-[1-[(3,5-diethoxy-4-ethoxycarbonylphenyl)methyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid?
1-[1-[(3,5-diethoxy-4-ethoxycarbonylphenyl)methyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid has a molecular weight of 511.58 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,5-diethoxy-4-ethoxycarbonylphenyl)methyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 25069992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).