methyl 4-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate;oxalic acid

C24H27N3O6 — CID 71780888

IUPACmethyl 4-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate;oxalic acid
SMILESCOC(=O)c1ccc(CN2CCC(Cn3cnc4ccccc43)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C22H25N3O2.C2H2O4/c1-27-22(26)19-8-6-17(7-9-19)14-24-12-10-18(11-13-24)15-25-16-23-20-4-2-3-5-21(20)25;3-1(4)2(5)6/h2-9,16,18H,10-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyIPRMJKIOKWWTOA-UHFFFAOYSA-N
MW453.50 g/mol
LogP2.89
Rot. Bonds5

About methyl 4-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate;oxalic acid

methyl 4-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate;oxalic acid (PubChem CID 71780888) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is methyl 4-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate;oxalic acid.

Molecular Properties

Compound Namemethyl 4-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate;oxalic acid
PubChem CID71780888
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Namemethyl 4-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate;oxalic acid
SMILESCOC(=O)c1ccc(CN2CCC(Cn3cnc4ccccc43)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C22H25N3O2.C2H2O4/c1-27-22(26)19-8-6-17(7-9-19)14-24-12-10-18(11-13-24)15-25-16-23-20-4-2-3-5-21(20)25;3-1(4)2(5)6/h2-9,16,18H,10-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyIPRMJKIOKWWTOA-UHFFFAOYSA-N
XLogP2.89
TPSA121.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-[(4-iodophenyl)methyl]piperidin-4-yl]methyl]benzimidazole
CID 57328320
methyl 4-[[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate
CID 90495331
methyl 4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]benzoate
CID 71781227
[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid
CID 71780826
4-(benzimidazol-1-ylmethyl)-N-[4-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]benzamide
CID 91278506
methyl 4-[[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate
CID 118211888
4-(benzimidazol-1-ylmethyl)cyclohexane-1-carboxylic acid
CID 172582070
methyl 4-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-hydroxypropyl]benzoate
CID 162356120
methyl 4-[[2-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate;oxalic acid
CID 71780915
methyl 4-[[4-(benzylcarbamoyl)piperidin-1-yl]methyl]benzoate
CID 27107110
methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate
CID 118212123
methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
CID 5009939

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate;oxalic acid?
The IUPAC name of methyl 4-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate;oxalic acid (CID 71780888) is methyl 4-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate;oxalic acid.
What is the SMILES notation for methyl 4-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate;oxalic acid?
The canonical SMILES for methyl 4-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate;oxalic acid is COC(=O)c1ccc(CN2CCC(Cn3cnc4ccccc43)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of methyl 4-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate;oxalic acid?
The InChIKey is IPRMJKIOKWWTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2.C2H2O4/c1-27-22(26)19-8-6-17(7-9-19)14-24-12-10-18(11-13-24)15-25-16-23-20-4-2-3-5-21(20)25;3-1(4)2(5)6/h2-9,16,18H,10-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of methyl 4-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate;oxalic acid?
methyl 4-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate;oxalic acid has a molecular weight of 453.50 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate;oxalic acid is sourced from PubChem (CID 71780888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).