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

C33H37ClN4O3 — CID 175485989

IUPAC2-[[4-[[3-(2-chloro-N,4-dimethylanilino)phenyl]methyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESCc1ccc(N(C)c2cccc(CC3CCN(Cc4nc5ccc(C(=O)O)cc5n4CC4CCO4)CC3)c2)c(Cl)c1
InChIInChI=1S/C33H37ClN4O3/c1-22-6-9-30(28(34)16-22)36(2)26-5-3-4-24(18-26)17-23-10-13-37(14-11-23)21-32-35-29-8-7-25(33(39)40)19-31(29)38(32)20-27-12-15-41-27/h3-9,16,18-19,23,27H,10-15,17,20-21H2,1-2H3,(H,39,40)
InChIKeyAVXAIJBAMIOOPB-UHFFFAOYSA-N
MW573.14 g/mol
LogP6.71
Rot. Bonds9

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

2-[[4-[[3-(2-chloro-N,4-dimethylanilino)phenyl]methyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 175485989) has the molecular formula C33H37ClN4O3 and a molecular weight of 573.14 g/mol. Its IUPAC name is 2-[[4-[[3-(2-chloro-N,4-dimethylanilino)phenyl]methyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[[3-(2-chloro-N,4-dimethylanilino)phenyl]methyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID175485989
Molecular FormulaC33H37ClN4O3
Molecular Weight573.14 g/mol
Exact Mass572.26
IUPAC Name2-[[4-[[3-(2-chloro-N,4-dimethylanilino)phenyl]methyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESCc1ccc(N(C)c2cccc(CC3CCN(Cc4nc5ccc(C(=O)O)cc5n4CC4CCO4)CC3)c2)c(Cl)c1
InChIInChI=1S/C33H37ClN4O3/c1-22-6-9-30(28(34)16-22)36(2)26-5-3-4-24(18-26)17-23-10-13-37(14-11-23)21-32-35-29-8-7-25(33(39)40)19-31(29)38(32)20-27-12-15-41-27/h3-9,16,18-19,23,27H,10-15,17,20-21H2,1-2H3,(H,39,40)
InChIKeyAVXAIJBAMIOOPB-UHFFFAOYSA-N
XLogP6.71
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.14
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[[3-(2-chloro-N,4-dimethylanilino)phenyl]methyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid
CID 164602261
2-[[4-[3-[(2-chloro-4-methylphenyl)methyl]benzoyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 164601439
CID 164602397
CID 164602397
2-[[4-[[3-[(2-cyano-4-fluorophenoxy)methyl]phenyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 167417032
2-[[4-[[6-[(2,4-dichlorophenyl)methoxy]-2-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 164601747
2-[[4-(4-methyl-3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 162737611
2-[[4-[4-(4-methylphenoxy)benzoyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 164601715
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175792734
2-[[(3R)-3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166113994
2-[[4-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 164602359
2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]methyl]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane
CID 167569453
methyl 2-[[4-[[6-[(2-chloro-4-cyclopropylphenoxy)methyl]-2-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 164601775

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-(2-chloro-N,4-dimethylanilino)phenyl]methyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[[3-(2-chloro-N,4-dimethylanilino)phenyl]methyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 175485989) is 2-[[4-[[3-(2-chloro-N,4-dimethylanilino)phenyl]methyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[[3-(2-chloro-N,4-dimethylanilino)phenyl]methyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[[3-(2-chloro-N,4-dimethylanilino)phenyl]methyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is Cc1ccc(N(C)c2cccc(CC3CCN(Cc4nc5ccc(C(=O)O)cc5n4CC4CCO4)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-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is AVXAIJBAMIOOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN4O3/c1-22-6-9-30(28(34)16-22)36(2)26-5-3-4-24(18-26)17-23-10-13-37(14-11-23)21-32-35-29-8-7-25(33(39)40)19-31(29)38(32)20-27-12-15-41-27/h3-9,16,18-19,23,27H,10-15,17,20-21H2,1-2H3,(H,39,40).
What are the key properties of 2-[[4-[[3-(2-chloro-N,4-dimethylanilino)phenyl]methyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
2-[[4-[[3-(2-chloro-N,4-dimethylanilino)phenyl]methyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 573.14 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175485989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).