[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid

C23H25N3O6 — CID 71780826

IUPAC[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid
SMILESCOc1cccc(C(=O)N2CCC(Cn3cnc4ccccc43)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C21H23N3O2.C2H2O4/c1-26-18-6-4-5-17(13-18)21(25)23-11-9-16(10-12-23)14-24-15-22-19-7-2-3-8-20(19)24;3-1(4)2(5)6/h2-8,13,15-16H,9-12,14H2,1H3;(H,3,4)(H,5,6)
InChIKeyIGXNDXAYIDETPW-UHFFFAOYSA-N
MW439.47 g/mol
LogP2.75
Rot. Bonds4

About [4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid

[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid (PubChem CID 71780826) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is [4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid.

Molecular Properties

Compound Name[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid
PubChem CID71780826
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Name[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid
SMILESCOc1cccc(C(=O)N2CCC(Cn3cnc4ccccc43)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C21H23N3O2.C2H2O4/c1-26-18-6-4-5-17(13-18)21(25)23-11-9-16(10-12-23)14-24-15-22-19-7-2-3-8-20(19)24;3-1(4)2(5)6/h2-8,13,15-16H,9-12,14H2,1H3;(H,3,4)(H,5,6)
InChIKeyIGXNDXAYIDETPW-UHFFFAOYSA-N
XLogP2.75
TPSA121.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(benzimidazol-1-yl)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 70756985
[4-[3-[1-(3-methoxybenzoyl)piperidin-4-yl]propyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 23790808
4-(benzimidazol-1-ylmethyl)-N-(5-chloro-2-methoxyphenyl)piperidine-1-carboxamide;oxalic acid
CID 71780969
methyl 4-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate;oxalic acid
CID 71780888
3-methoxy-N-[[1-(3-methoxybenzoyl)piperidin-4-yl]methyl]benzamide
CID 17385439
[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid
CID 17385000
(3-methoxyphenyl)-[4-(piperidin-4-ylmethyl)piperazin-1-yl]methanone
CID 119930350
[4-(4-methoxyphenoxy)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 110396820
1-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]piperidin-1-yl]-2-phenoxypropan-1-one;oxalic acid
CID 71780874
4-(benzimidazol-1-ylmethyl)cyclohexane-1-carboxylic acid
CID 172582070
(3-methoxyphenyl)-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 740543
(4-cyclopentylpiperazin-1-yl)-(3-methoxyphenyl)methanone;oxalic acid
CID 17366000

Frequently Asked Questions

What is the IUPAC name of [4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid?
The IUPAC name of [4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid (CID 71780826) is [4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid.
What is the SMILES notation for [4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid?
The canonical SMILES for [4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid is COc1cccc(C(=O)N2CCC(Cn3cnc4ccccc43)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of [4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid?
The InChIKey is IGXNDXAYIDETPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2.C2H2O4/c1-26-18-6-4-5-17(13-18)21(25)23-11-9-16(10-12-23)14-24-15-22-19-7-2-3-8-20(19)24;3-1(4)2(5)6/h2-8,13,15-16H,9-12,14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of [4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid?
[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid has a molecular weight of 439.47 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid is sourced from PubChem (CID 71780826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).