2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole

C32H45ClN4O — CID 21188533

IUPAC2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole
SMILESCc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCN(CCCCN2CCCCC2)CC1
InChIInChI=1S/C32H45ClN4O/c1-26-9-7-11-30-32(26)34-31(25-38-29-14-12-28(33)13-15-29)37(30)22-8-10-27-16-23-36(24-17-27)21-6-5-20-35-18-3-2-4-19-35/h7,9,11-15,27H,2-6,8,10,16-25H2,1H3
InChIKeyWZJMYYHCUDSVPE-UHFFFAOYSA-N
MW537.19 g/mol
LogP7.34
Rot. Bonds12

About 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole

2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole (PubChem CID 21188533) has the molecular formula C32H45ClN4O and a molecular weight of 537.19 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole
PubChem CID21188533
Molecular FormulaC32H45ClN4O
Molecular Weight537.19 g/mol
Exact Mass536.33
IUPAC Name2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole
SMILESCc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCN(CCCCN2CCCCC2)CC1
InChIInChI=1S/C32H45ClN4O/c1-26-9-7-11-30-32(26)34-31(25-38-29-14-12-28(33)13-15-29)37(30)22-8-10-27-16-23-36(24-17-27)21-6-5-20-35-18-3-2-4-19-35/h7,9,11-15,27H,2-6,8,10,16-25H2,1H3
InChIKeyWZJMYYHCUDSVPE-UHFFFAOYSA-N
XLogP7.34
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.19
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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]-4-methyl-1-[3-[1-(4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole (CID 21188533) is 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole is Cc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCN(CCCCN2CCCCC2)CC1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole?
The InChIKey is WZJMYYHCUDSVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45ClN4O/c1-26-9-7-11-30-32(26)34-31(25-38-29-14-12-28(33)13-15-29)37(30)22-8-10-27-16-23-36(24-17-27)21-6-5-20-35-18-3-2-4-19-35/h7,9,11-15,27H,2-6,8,10,16-25H2,1H3.
What are the key properties of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole?
2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole has a molecular weight of 537.19 g/mol, XLogP of 7.34, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole is sourced from PubChem (CID 21188533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).