2-[[4-[[3-(2-chloro-N,4-dimethylanilino)phenyl]methyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid

C30H33ClN4O2 — CID 164602261

IUPAC2-[[4-[[3-(2-chloro-N,4-dimethylanilino)phenyl]methyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid
SMILESCc1ccc(N(C)c2cccc(CC3CCN(Cc4nc5ccc(C(=O)O)cc5n4C)CC3)c2)c(Cl)c1
InChIInChI=1S/C30H33ClN4O2/c1-20-7-10-27(25(31)15-20)33(2)24-6-4-5-22(17-24)16-21-11-13-35(14-12-21)19-29-32-26-9-8-23(30(36)37)18-28(26)34(29)3/h4-10,15,17-18,21H,11-14,16,19H2,1-3H3,(H,36,37)
InChIKeySQOUAHIFIQIHDE-UHFFFAOYSA-N
MW517.07 g/mol
LogP6.46
Rot. Bonds7

About 2-[[4-[[3-(2-chloro-N,4-dimethylanilino)phenyl]methyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid

2-[[4-[[3-(2-chloro-N,4-dimethylanilino)phenyl]methyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid (PubChem CID 164602261) has the molecular formula C30H33ClN4O2 and a molecular weight of 517.07 g/mol. Its IUPAC name is 2-[[4-[[3-(2-chloro-N,4-dimethylanilino)phenyl]methyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[[3-(2-chloro-N,4-dimethylanilino)phenyl]methyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid
PubChem CID164602261
Molecular FormulaC30H33ClN4O2
Molecular Weight517.07 g/mol
Exact Mass516.23
IUPAC Name2-[[4-[[3-(2-chloro-N,4-dimethylanilino)phenyl]methyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid
SMILESCc1ccc(N(C)c2cccc(CC3CCN(Cc4nc5ccc(C(=O)O)cc5n4C)CC3)c2)c(Cl)c1
InChIInChI=1S/C30H33ClN4O2/c1-20-7-10-27(25(31)15-20)33(2)24-6-4-5-22(17-24)16-21-11-13-35(14-12-21)19-29-32-26-9-8-23(30(36)37)18-28(26)34(29)3/h4-10,15,17-18,21H,11-14,16,19H2,1-3H3,(H,36,37)
InChIKeySQOUAHIFIQIHDE-UHFFFAOYSA-N
XLogP6.46
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.07
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[[3-(2-chloro-N,4-dimethylanilino)phenyl]methyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid with MolForge

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Related Compounds

2-[[4-[[3-(2-chloro-N,4-dimethylanilino)phenyl]methyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175485989
CID 164602397
CID 164602397
3-methyl-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 83967729
2-[[4-[2-[(2,4-dichlorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid
CID 164601743
2-[[4-[3-[(2-chloro-4-methylphenyl)methyl]benzoyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 164601439
3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid;3-[(4-methylphenyl)methyl]benzaldehyde;oxetane
CID 164601404
2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-3-pyridinyl]oxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid
CID 164601518
3-[1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]-N-(3-methylphenyl)propanamide
CID 42519111
2,4-dichloro-1-phenylmethoxybenzene;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;2H-oxete
CID 166114084
2-[(dimethylamino)methyl]-3-methylbenzimidazole-5-carboxylic acid
CID 83967736
3-methyl-2-[[4-[6-[[2-(trifluoromethoxy)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 139208540
2-[[4-[2-[(4-chloro-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid
CID 164602221

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-(2-chloro-N,4-dimethylanilino)phenyl]methyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[[3-(2-chloro-N,4-dimethylanilino)phenyl]methyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid (CID 164602261) is 2-[[4-[[3-(2-chloro-N,4-dimethylanilino)phenyl]methyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[[3-(2-chloro-N,4-dimethylanilino)phenyl]methyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[[3-(2-chloro-N,4-dimethylanilino)phenyl]methyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid is Cc1ccc(N(C)c2cccc(CC3CCN(Cc4nc5ccc(C(=O)O)cc5n4C)CC3)c2)c(Cl)c1.
What is the InChIKey of 2-[[4-[[3-(2-chloro-N,4-dimethylanilino)phenyl]methyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid?
The InChIKey is SQOUAHIFIQIHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4O2/c1-20-7-10-27(25(31)15-20)33(2)24-6-4-5-22(17-24)16-21-11-13-35(14-12-21)19-29-32-26-9-8-23(30(36)37)18-28(26)34(29)3/h4-10,15,17-18,21H,11-14,16,19H2,1-3H3,(H,36,37).
What are the key properties of 2-[[4-[[3-(2-chloro-N,4-dimethylanilino)phenyl]methyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid?
2-[[4-[[3-(2-chloro-N,4-dimethylanilino)phenyl]methyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid has a molecular weight of 517.07 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3-(2-chloro-N,4-dimethylanilino)phenyl]methyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 164602261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).