2-[(4-chlorophenoxy)methyl]-1-(3-piperidin-4-ylpropyl)-4-[3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propoxy]benzimidazole

C34H48ClN5O2 — CID 20669079

IUPAC2-[(4-chlorophenoxy)methyl]-1-(3-piperidin-4-ylpropyl)-4-[3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propoxy]benzimidazole
SMILESClc1ccc(OCc2nc3c(OCCCN4CCCC4CN4CCCC4)cccc3n2CCCC2CCNCC2)cc1
InChIInChI=1S/C34H48ClN5O2/c35-28-11-13-30(14-12-28)42-26-33-37-34-31(40(33)23-4-7-27-15-17-36-18-16-27)9-3-10-32(34)41-24-6-22-39-21-5-8-29(39)25-38-19-1-2-20-38/h3,9-14,27,29,36H,1-2,4-8,15-26H2
InChIKeyOKCZAWAIQPLZJI-UHFFFAOYSA-N
MW594.24 g/mol
LogP6.38
Rot. Bonds14

About 2-[(4-chlorophenoxy)methyl]-1-(3-piperidin-4-ylpropyl)-4-[3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propoxy]benzimidazole

2-[(4-chlorophenoxy)methyl]-1-(3-piperidin-4-ylpropyl)-4-[3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propoxy]benzimidazole (PubChem CID 20669079) has the molecular formula C34H48ClN5O2 and a molecular weight of 594.24 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-1-(3-piperidin-4-ylpropyl)-4-[3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propoxy]benzimidazole.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-1-(3-piperidin-4-ylpropyl)-4-[3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propoxy]benzimidazole
PubChem CID20669079
Molecular FormulaC34H48ClN5O2
Molecular Weight594.24 g/mol
Exact Mass593.35
IUPAC Name2-[(4-chlorophenoxy)methyl]-1-(3-piperidin-4-ylpropyl)-4-[3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propoxy]benzimidazole
SMILESClc1ccc(OCc2nc3c(OCCCN4CCCC4CN4CCCC4)cccc3n2CCCC2CCNCC2)cc1
InChIInChI=1S/C34H48ClN5O2/c35-28-11-13-30(14-12-28)42-26-33-37-34-31(40(33)23-4-7-27-15-17-36-18-16-27)9-3-10-32(34)41-24-6-22-39-21-5-8-29(39)25-38-19-1-2-20-38/h3,9-14,27,29,36H,1-2,4-8,15-26H2
InChIKeyOKCZAWAIQPLZJI-UHFFFAOYSA-N
XLogP6.38
TPSA54.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.24
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-1-(3-piperidin-4-ylpropyl)-4-[3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propoxy]benzimidazole?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-1-(3-piperidin-4-ylpropyl)-4-[3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propoxy]benzimidazole (CID 20669079) is 2-[(4-chlorophenoxy)methyl]-1-(3-piperidin-4-ylpropyl)-4-[3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propoxy]benzimidazole.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-1-(3-piperidin-4-ylpropyl)-4-[3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propoxy]benzimidazole?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-1-(3-piperidin-4-ylpropyl)-4-[3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propoxy]benzimidazole is Clc1ccc(OCc2nc3c(OCCCN4CCCC4CN4CCCC4)cccc3n2CCCC2CCNCC2)cc1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-1-(3-piperidin-4-ylpropyl)-4-[3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propoxy]benzimidazole?
The InChIKey is OKCZAWAIQPLZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48ClN5O2/c35-28-11-13-30(14-12-28)42-26-33-37-34-31(40(33)23-4-7-27-15-17-36-18-16-27)9-3-10-32(34)41-24-6-22-39-21-5-8-29(39)25-38-19-1-2-20-38/h3,9-14,27,29,36H,1-2,4-8,15-26H2.
What are the key properties of 2-[(4-chlorophenoxy)methyl]-1-(3-piperidin-4-ylpropyl)-4-[3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propoxy]benzimidazole?
2-[(4-chlorophenoxy)methyl]-1-(3-piperidin-4-ylpropyl)-4-[3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propoxy]benzimidazole has a molecular weight of 594.24 g/mol, XLogP of 6.38, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-1-(3-piperidin-4-ylpropyl)-4-[3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propoxy]benzimidazole is sourced from PubChem (CID 20669079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).