oxalic acid;2-(phenoxymethyl)-1-[[1-[(4-phenylmethoxyphenyl)methyl]piperidin-4-yl]methyl]benzimidazole

C36H37N3O6 — CID 121079280

IUPACoxalic acid;2-(phenoxymethyl)-1-[[1-[(4-phenylmethoxyphenyl)methyl]piperidin-4-yl]methyl]benzimidazole
SMILESO=C(O)C(=O)O.c1ccc(COc2ccc(CN3CCC(Cn4c(COc5ccccc5)nc5ccccc54)CC3)cc2)cc1
InChIInChI=1S/C34H35N3O2.C2H2O4/c1-3-9-29(10-4-1)25-38-31-17-15-27(16-18-31)23-36-21-19-28(20-22-36)24-37-33-14-8-7-13-32(33)35-34(37)26-39-30-11-5-2-6-12-30;3-1(4)2(5)6/h1-18,28H,19-26H2;(H,3,4)(H,5,6)
InChIKeyIABVVVAEBVRMOJ-UHFFFAOYSA-N
MW607.71 g/mol
LogP6.26
Rot. Bonds10

About oxalic acid;2-(phenoxymethyl)-1-[[1-[(4-phenylmethoxyphenyl)methyl]piperidin-4-yl]methyl]benzimidazole

oxalic acid;2-(phenoxymethyl)-1-[[1-[(4-phenylmethoxyphenyl)methyl]piperidin-4-yl]methyl]benzimidazole (PubChem CID 121079280) has the molecular formula C36H37N3O6 and a molecular weight of 607.71 g/mol. Its IUPAC name is oxalic acid;2-(phenoxymethyl)-1-[[1-[(4-phenylmethoxyphenyl)methyl]piperidin-4-yl]methyl]benzimidazole.

Molecular Properties

Compound Nameoxalic acid;2-(phenoxymethyl)-1-[[1-[(4-phenylmethoxyphenyl)methyl]piperidin-4-yl]methyl]benzimidazole
PubChem CID121079280
Molecular FormulaC36H37N3O6
Molecular Weight607.71 g/mol
Exact Mass607.27
IUPAC Nameoxalic acid;2-(phenoxymethyl)-1-[[1-[(4-phenylmethoxyphenyl)methyl]piperidin-4-yl]methyl]benzimidazole
SMILESO=C(O)C(=O)O.c1ccc(COc2ccc(CN3CCC(Cn4c(COc5ccccc5)nc5ccccc54)CC3)cc2)cc1
InChIInChI=1S/C34H35N3O2.C2H2O4/c1-3-9-29(10-4-1)25-38-31-17-15-27(16-18-31)23-36-21-19-28(20-22-36)24-37-33-14-8-7-13-32(33)35-34(37)26-39-30-11-5-2-6-12-30;3-1(4)2(5)6/h1-18,28H,19-26H2;(H,3,4)(H,5,6)
InChIKeyIABVVVAEBVRMOJ-UHFFFAOYSA-N
XLogP6.26
TPSA114.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.71
LogP ≤ 56.26
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-(cyclopropylmethyl)-2-(phenoxymethyl)benzimidazole
CID 139007627
[1-[(1-benzylpiperidin-4-yl)methyl]benzimidazol-2-yl]methanol
CID 71649897
oxalic acid;2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 121079288
N-naphthalen-1-yl-2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]acetamide
CID 121079245
(2,5-dichlorophenyl)-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]methanone
CID 121079067
1-benzyl-2-(phenoxymethyl)benzimidazole
CID 712249
2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]butanenitrile;oxalic acid
CID 71780938
ethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylate;oxalic acid
CID 23724214
2-[1-[(4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazole
CID 135290527
N-benzyl-N-cyclohexyl-2-[2-(phenoxymethyl)benzimidazol-1-yl]acetamide
CID 16997050
(4-benzylpiperazin-1-yl)-[1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]methanone
CID 124797684
N-methyl-1-[1-[(4-phenylmethoxyphenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922484

Frequently Asked Questions

What is the IUPAC name of oxalic acid;2-(phenoxymethyl)-1-[[1-[(4-phenylmethoxyphenyl)methyl]piperidin-4-yl]methyl]benzimidazole?
The IUPAC name of oxalic acid;2-(phenoxymethyl)-1-[[1-[(4-phenylmethoxyphenyl)methyl]piperidin-4-yl]methyl]benzimidazole (CID 121079280) is oxalic acid;2-(phenoxymethyl)-1-[[1-[(4-phenylmethoxyphenyl)methyl]piperidin-4-yl]methyl]benzimidazole.
What is the SMILES notation for oxalic acid;2-(phenoxymethyl)-1-[[1-[(4-phenylmethoxyphenyl)methyl]piperidin-4-yl]methyl]benzimidazole?
The canonical SMILES for oxalic acid;2-(phenoxymethyl)-1-[[1-[(4-phenylmethoxyphenyl)methyl]piperidin-4-yl]methyl]benzimidazole is O=C(O)C(=O)O.c1ccc(COc2ccc(CN3CCC(Cn4c(COc5ccccc5)nc5ccccc54)CC3)cc2)cc1.
What is the InChIKey of oxalic acid;2-(phenoxymethyl)-1-[[1-[(4-phenylmethoxyphenyl)methyl]piperidin-4-yl]methyl]benzimidazole?
The InChIKey is IABVVVAEBVRMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O2.C2H2O4/c1-3-9-29(10-4-1)25-38-31-17-15-27(16-18-31)23-36-21-19-28(20-22-36)24-37-33-14-8-7-13-32(33)35-34(37)26-39-30-11-5-2-6-12-30;3-1(4)2(5)6/h1-18,28H,19-26H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;2-(phenoxymethyl)-1-[[1-[(4-phenylmethoxyphenyl)methyl]piperidin-4-yl]methyl]benzimidazole?
oxalic acid;2-(phenoxymethyl)-1-[[1-[(4-phenylmethoxyphenyl)methyl]piperidin-4-yl]methyl]benzimidazole has a molecular weight of 607.71 g/mol, XLogP of 6.26, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;2-(phenoxymethyl)-1-[[1-[(4-phenylmethoxyphenyl)methyl]piperidin-4-yl]methyl]benzimidazole is sourced from PubChem (CID 121079280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).