1-cyclohexyl-2-[4-[3-(piperidin-4-ylmethoxy)phenoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride

C32H36ClN3O4 — CID 69473545

IUPAC1-cyclohexyl-2-[4-[3-(piperidin-4-ylmethoxy)phenoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1ccc2c(c1)nc(-c1ccc(Oc3cccc(OCC4CCNCC4)c3)cc1)n2C1CCCCC1
InChIInChI=1S/C32H35N3O4.ClH/c36-32(37)24-11-14-30-29(19-24)34-31(35(30)25-5-2-1-3-6-25)23-9-12-26(13-10-23)39-28-8-4-7-27(20-28)38-21-22-15-17-33-18-16-22;/h4,7-14,19-20,22,25,33H,1-3,5-6,15-18,21H2,(H,36,37);1H
InChIKeyVHFRCGULNSCUHC-UHFFFAOYSA-N
MW562.11 g/mol
LogP7.50
Rot. Bonds8

About 1-cyclohexyl-2-[4-[3-(piperidin-4-ylmethoxy)phenoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride

1-cyclohexyl-2-[4-[3-(piperidin-4-ylmethoxy)phenoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride (PubChem CID 69473545) has the molecular formula C32H36ClN3O4 and a molecular weight of 562.11 g/mol. Its IUPAC name is 1-cyclohexyl-2-[4-[3-(piperidin-4-ylmethoxy)phenoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-cyclohexyl-2-[4-[3-(piperidin-4-ylmethoxy)phenoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride
PubChem CID69473545
Molecular FormulaC32H36ClN3O4
Molecular Weight562.11 g/mol
Exact Mass561.24
IUPAC Name1-cyclohexyl-2-[4-[3-(piperidin-4-ylmethoxy)phenoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1ccc2c(c1)nc(-c1ccc(Oc3cccc(OCC4CCNCC4)c3)cc1)n2C1CCCCC1
InChIInChI=1S/C32H35N3O4.ClH/c36-32(37)24-11-14-30-29(19-24)34-31(35(30)25-5-2-1-3-6-25)23-9-12-26(13-10-23)39-28-8-4-7-27(20-28)38-21-22-15-17-33-18-16-22;/h4,7-14,19-20,22,25,33H,1-3,5-6,15-18,21H2,(H,36,37);1H
InChIKeyVHFRCGULNSCUHC-UHFFFAOYSA-N
XLogP7.50
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.11
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[4-[3-(piperidin-4-ylmethoxy)phenoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride?
The IUPAC name of 1-cyclohexyl-2-[4-[3-(piperidin-4-ylmethoxy)phenoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride (CID 69473545) is 1-cyclohexyl-2-[4-[3-(piperidin-4-ylmethoxy)phenoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-cyclohexyl-2-[4-[3-(piperidin-4-ylmethoxy)phenoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride?
The canonical SMILES for 1-cyclohexyl-2-[4-[3-(piperidin-4-ylmethoxy)phenoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride is Cl.O=C(O)c1ccc2c(c1)nc(-c1ccc(Oc3cccc(OCC4CCNCC4)c3)cc1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[4-[3-(piperidin-4-ylmethoxy)phenoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride?
The InChIKey is VHFRCGULNSCUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O4.ClH/c36-32(37)24-11-14-30-29(19-24)34-31(35(30)25-5-2-1-3-6-25)23-9-12-26(13-10-23)39-28-8-4-7-27(20-28)38-21-22-15-17-33-18-16-22;/h4,7-14,19-20,22,25,33H,1-3,5-6,15-18,21H2,(H,36,37);1H.
What are the key properties of 1-cyclohexyl-2-[4-[3-(piperidin-4-ylmethoxy)phenoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride?
1-cyclohexyl-2-[4-[3-(piperidin-4-ylmethoxy)phenoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride has a molecular weight of 562.11 g/mol, XLogP of 7.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[4-[3-(piperidin-4-ylmethoxy)phenoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 69473545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).