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

C27H34ClN3O3 — CID 21188477

IUPAC4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidin-1-yl]butanoic acid
SMILESCc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCN(CCCC(=O)O)CC1
InChIInChI=1S/C27H34ClN3O3/c1-20-5-2-7-24-27(20)29-25(19-34-23-11-9-22(28)10-12-23)31(24)16-3-6-21-13-17-30(18-14-21)15-4-8-26(32)33/h2,5,7,9-12,21H,3-4,6,8,13-19H2,1H3,(H,32,33)
InChIKeyBABZOVBGVDCTOJ-UHFFFAOYSA-N
MW484.04 g/mol
LogP5.93
Rot. Bonds11

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

4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidin-1-yl]butanoic acid (PubChem CID 21188477) has the molecular formula C27H34ClN3O3 and a molecular weight of 484.04 g/mol. Its IUPAC name is 4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidin-1-yl]butanoic acid
PubChem CID21188477
Molecular FormulaC27H34ClN3O3
Molecular Weight484.04 g/mol
Exact Mass483.23
IUPAC Name4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidin-1-yl]butanoic acid
SMILESCc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCN(CCCC(=O)O)CC1
InChIInChI=1S/C27H34ClN3O3/c1-20-5-2-7-24-27(20)29-25(19-34-23-11-9-22(28)10-12-23)31(24)16-3-6-21-13-17-30(18-14-21)15-4-8-26(32)33/h2,5,7,9-12,21H,3-4,6,8,13-19H2,1H3,(H,32,33)
InChIKeyBABZOVBGVDCTOJ-UHFFFAOYSA-N
XLogP5.93
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.04
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidin-1-yl]butanoic acid?
The IUPAC name of 4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidin-1-yl]butanoic acid (CID 21188477) is 4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidin-1-yl]butanoic acid is Cc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCN(CCCC(=O)O)CC1.
What is the InChIKey of 4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidin-1-yl]butanoic acid?
The InChIKey is BABZOVBGVDCTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O3/c1-20-5-2-7-24-27(20)29-25(19-34-23-11-9-22(28)10-12-23)31(24)16-3-6-21-13-17-30(18-14-21)15-4-8-26(32)33/h2,5,7,9-12,21H,3-4,6,8,13-19H2,1H3,(H,32,33).
What are the key properties of 4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidin-1-yl]butanoic acid?
4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidin-1-yl]butanoic acid has a molecular weight of 484.04 g/mol, XLogP of 5.93, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidin-1-yl]butanoic acid is sourced from PubChem (CID 21188477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).