1-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]piperidin-1-yl]-2-phenoxypropan-1-one;oxalic acid

C26H31N3O6 — CID 71780874

IUPAC1-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]piperidin-1-yl]-2-phenoxypropan-1-one;oxalic acid
SMILESCc1cc2ncn(CC3CCN(C(=O)C(C)Oc4ccccc4)CC3)c2cc1C.O=C(O)C(=O)O
InChIInChI=1S/C24H29N3O2.C2H2O4/c1-17-13-22-23(14-18(17)2)27(16-25-22)15-20-9-11-26(12-10-20)24(28)19(3)29-21-7-5-4-6-8-21;3-1(4)2(5)6/h4-8,13-14,16,19-20H,9-12,15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyZBGJYPPCBPZPBB-UHFFFAOYSA-N
MW481.55 g/mol
LogP3.51
Rot. Bonds5

About 1-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]piperidin-1-yl]-2-phenoxypropan-1-one;oxalic acid

1-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]piperidin-1-yl]-2-phenoxypropan-1-one;oxalic acid (PubChem CID 71780874) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is 1-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]piperidin-1-yl]-2-phenoxypropan-1-one;oxalic acid.

Molecular Properties

Compound Name1-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]piperidin-1-yl]-2-phenoxypropan-1-one;oxalic acid
PubChem CID71780874
Molecular FormulaC26H31N3O6
Molecular Weight481.55 g/mol
Exact Mass481.22
IUPAC Name1-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]piperidin-1-yl]-2-phenoxypropan-1-one;oxalic acid
SMILESCc1cc2ncn(CC3CCN(C(=O)C(C)Oc4ccccc4)CC3)c2cc1C.O=C(O)C(=O)O
InChIInChI=1S/C24H29N3O2.C2H2O4/c1-17-13-22-23(14-18(17)2)27(16-25-22)15-20-9-11-26(12-10-20)24(28)19(3)29-21-7-5-4-6-8-21;3-1(4)2(5)6/h4-8,13-14,16,19-20H,9-12,15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyZBGJYPPCBPZPBB-UHFFFAOYSA-N
XLogP3.51
TPSA121.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]piperidin-1-yl]-2-phenoxypropan-1-one;oxalic acid with MolForge

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Launch Full Analysis

Related Compounds

[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid
CID 71780826
(2R)-1-(4-methylpiperidin-1-yl)-2-phenoxypropan-1-one
CID 670229
methyl 1-(2-phenoxypropanoyl)piperidine-4-carboxylate
CID 3927625
2-phenoxy-1-(4-pyridin-2-yloxypiperidin-1-yl)propan-1-one
CID 71798614
1-[4-(1-aminoethyl)piperidin-1-yl]-2-phenoxypropan-1-one
CID 119520564
1-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenoxy)propan-1-one
CID 43905657
2-(3,4-difluorophenoxy)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one
CID 71929445
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenoxypropan-1-one
CID 66262018
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylphenoxy)propan-1-one
CID 119644184
ethyl 1-[2-(3-methylphenoxy)propanoyl]piperidine-4-carboxylate
CID 78784294
1,6-dimethyl-4-[1-(2-phenoxypropanoyl)piperidin-4-yl]oxypyridin-2-one
CID 121156254
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-phenoxypropan-1-one
CID 110885318

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]piperidin-1-yl]-2-phenoxypropan-1-one;oxalic acid?
The IUPAC name of 1-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]piperidin-1-yl]-2-phenoxypropan-1-one;oxalic acid (CID 71780874) is 1-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]piperidin-1-yl]-2-phenoxypropan-1-one;oxalic acid.
What is the SMILES notation for 1-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]piperidin-1-yl]-2-phenoxypropan-1-one;oxalic acid?
The canonical SMILES for 1-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]piperidin-1-yl]-2-phenoxypropan-1-one;oxalic acid is Cc1cc2ncn(CC3CCN(C(=O)C(C)Oc4ccccc4)CC3)c2cc1C.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]piperidin-1-yl]-2-phenoxypropan-1-one;oxalic acid?
The InChIKey is ZBGJYPPCBPZPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2.C2H2O4/c1-17-13-22-23(14-18(17)2)27(16-25-22)15-20-9-11-26(12-10-20)24(28)19(3)29-21-7-5-4-6-8-21;3-1(4)2(5)6/h4-8,13-14,16,19-20H,9-12,15H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]piperidin-1-yl]-2-phenoxypropan-1-one;oxalic acid?
1-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]piperidin-1-yl]-2-phenoxypropan-1-one;oxalic acid has a molecular weight of 481.55 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]piperidin-1-yl]-2-phenoxypropan-1-one;oxalic acid is sourced from PubChem (CID 71780874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).