4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-phenylmethoxybenzimidazol-1-yl]propyl]piperidin-1-yl]butanoic acid

C33H38ClN3O4 — CID 21188810

IUPAC4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-phenylmethoxybenzimidazol-1-yl]propyl]piperidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCC(CCCn2c(COc3ccc(Cl)cc3)nc3c(OCc4ccccc4)cccc32)CC1
InChIInChI=1S/C33H38ClN3O4/c34-27-13-15-28(16-14-27)40-24-31-35-33-29(10-4-11-30(33)41-23-26-7-2-1-3-8-26)37(31)20-5-9-25-17-21-36(22-18-25)19-6-12-32(38)39/h1-4,7-8,10-11,13-16,25H,5-6,9,12,17-24H2,(H,38,39)
InChIKeyUAVGTCFPRMUCID-UHFFFAOYSA-N
MW576.14 g/mol
LogP7.20
Rot. Bonds14

About 4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-phenylmethoxybenzimidazol-1-yl]propyl]piperidin-1-yl]butanoic acid

4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-phenylmethoxybenzimidazol-1-yl]propyl]piperidin-1-yl]butanoic acid (PubChem CID 21188810) has the molecular formula C33H38ClN3O4 and a molecular weight of 576.14 g/mol. Its IUPAC name is 4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-phenylmethoxybenzimidazol-1-yl]propyl]piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-phenylmethoxybenzimidazol-1-yl]propyl]piperidin-1-yl]butanoic acid
PubChem CID21188810
Molecular FormulaC33H38ClN3O4
Molecular Weight576.14 g/mol
Exact Mass575.26
IUPAC Name4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-phenylmethoxybenzimidazol-1-yl]propyl]piperidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCC(CCCn2c(COc3ccc(Cl)cc3)nc3c(OCc4ccccc4)cccc32)CC1
InChIInChI=1S/C33H38ClN3O4/c34-27-13-15-28(16-14-27)40-24-31-35-33-29(10-4-11-30(33)41-23-26-7-2-1-3-8-26)37(31)20-5-9-25-17-21-36(22-18-25)19-6-12-32(38)39/h1-4,7-8,10-11,13-16,25H,5-6,9,12,17-24H2,(H,38,39)
InChIKeyUAVGTCFPRMUCID-UHFFFAOYSA-N
XLogP7.20
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.14
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-chlorophenoxy)methyl]-4-[3-(1-methylpiperidin-4-yl)propoxy]-1-[3-(1-methylpiperidin-4-yl)propyl]benzimidazole
CID 20669085
tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188541
2-[(4-chlorophenoxy)methyl]-4-(2-piperidin-1-ium-3-ylethoxy)-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;bis(2,2,2-trifluoroacetate)
CID 10795081
tert-butyl (3S)-3-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 70162310
2-[(4-chlorophenoxy)methyl]-4-cyclopentyloxy-1-(3-piperidin-4-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid
CID 21188722
2-[(4-chlorophenoxy)methyl]-4-(cyclohexylmethoxy)-1-(3-piperidin-4-ylpropyl)benzimidazole
CID 20669101
tert-butyl 3-[3-[2-[(4-chlorophenoxy)methyl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188665
2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ium-4-ylpropoxy)-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;bis(2,2,2-trifluoroacetate)
CID 10842777
tert-butyl 4-[3-[4-tert-butyl-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188546
2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-methyl-4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole
CID 21188727
4-[3-[2-[(4-chlorophenoxy)methyl]-8-methoxy-4-oxoquinazolin-3-yl]propyl]piperidine-1-carboxylic acid
CID 18327319
tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 10624700

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-phenylmethoxybenzimidazol-1-yl]propyl]piperidin-1-yl]butanoic acid?
The IUPAC name of 4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-phenylmethoxybenzimidazol-1-yl]propyl]piperidin-1-yl]butanoic acid (CID 21188810) is 4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-phenylmethoxybenzimidazol-1-yl]propyl]piperidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-phenylmethoxybenzimidazol-1-yl]propyl]piperidin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-phenylmethoxybenzimidazol-1-yl]propyl]piperidin-1-yl]butanoic acid is O=C(O)CCCN1CCC(CCCn2c(COc3ccc(Cl)cc3)nc3c(OCc4ccccc4)cccc32)CC1.
What is the InChIKey of 4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-phenylmethoxybenzimidazol-1-yl]propyl]piperidin-1-yl]butanoic acid?
The InChIKey is UAVGTCFPRMUCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN3O4/c34-27-13-15-28(16-14-27)40-24-31-35-33-29(10-4-11-30(33)41-23-26-7-2-1-3-8-26)37(31)20-5-9-25-17-21-36(22-18-25)19-6-12-32(38)39/h1-4,7-8,10-11,13-16,25H,5-6,9,12,17-24H2,(H,38,39).
What are the key properties of 4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-phenylmethoxybenzimidazol-1-yl]propyl]piperidin-1-yl]butanoic acid?
4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-phenylmethoxybenzimidazol-1-yl]propyl]piperidin-1-yl]butanoic acid has a molecular weight of 576.14 g/mol, XLogP of 7.20, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-phenylmethoxybenzimidazol-1-yl]propyl]piperidin-1-yl]butanoic acid is sourced from PubChem (CID 21188810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).