1-butyl-2-[4-(3-chlorophenoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole

C35H43ClN4O3 — CID 59699205

IUPAC1-butyl-2-[4-(3-chlorophenoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole
SMILESCCCCn1c(-c2ccc(Oc3cccc(Cl)c3)cc2)nc2c(OCCN3CCCC3)cc(OCCN3CCCC3)cc21
InChIInChI=1S/C35H43ClN4O3/c1-2-3-19-40-32-25-31(41-22-20-38-15-4-5-16-38)26-33(42-23-21-39-17-6-7-18-39)34(32)37-35(40)27-11-13-29(14-12-27)43-30-10-8-9-28(36)24-30/h8-14,24-26H,2-7,15-23H2,1H3
InChIKeyATMHBXLTXCZFIH-UHFFFAOYSA-N
MW603.21 g/mol
LogP7.90
Rot. Bonds14

About 1-butyl-2-[4-(3-chlorophenoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole

1-butyl-2-[4-(3-chlorophenoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole (PubChem CID 59699205) has the molecular formula C35H43ClN4O3 and a molecular weight of 603.21 g/mol. Its IUPAC name is 1-butyl-2-[4-(3-chlorophenoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole.

Molecular Properties

Compound Name1-butyl-2-[4-(3-chlorophenoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole
PubChem CID59699205
Molecular FormulaC35H43ClN4O3
Molecular Weight603.21 g/mol
Exact Mass602.30
IUPAC Name1-butyl-2-[4-(3-chlorophenoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole
SMILESCCCCn1c(-c2ccc(Oc3cccc(Cl)c3)cc2)nc2c(OCCN3CCCC3)cc(OCCN3CCCC3)cc21
InChIInChI=1S/C35H43ClN4O3/c1-2-3-19-40-32-25-31(41-22-20-38-15-4-5-16-38)26-33(42-23-21-39-17-6-7-18-39)34(32)37-35(40)27-11-13-29(14-12-27)43-30-10-8-9-28(36)24-30/h8-14,24-26H,2-7,15-23H2,1H3
InChIKeyATMHBXLTXCZFIH-UHFFFAOYSA-N
XLogP7.90
TPSA51.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.21
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[4-(3-chlorophenoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole?
The IUPAC name of 1-butyl-2-[4-(3-chlorophenoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole (CID 59699205) is 1-butyl-2-[4-(3-chlorophenoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole.
What is the SMILES notation for 1-butyl-2-[4-(3-chlorophenoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole?
The canonical SMILES for 1-butyl-2-[4-(3-chlorophenoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole is CCCCn1c(-c2ccc(Oc3cccc(Cl)c3)cc2)nc2c(OCCN3CCCC3)cc(OCCN3CCCC3)cc21.
What is the InChIKey of 1-butyl-2-[4-(3-chlorophenoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole?
The InChIKey is ATMHBXLTXCZFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43ClN4O3/c1-2-3-19-40-32-25-31(41-22-20-38-15-4-5-16-38)26-33(42-23-21-39-17-6-7-18-39)34(32)37-35(40)27-11-13-29(14-12-27)43-30-10-8-9-28(36)24-30/h8-14,24-26H,2-7,15-23H2,1H3.
What are the key properties of 1-butyl-2-[4-(3-chlorophenoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole?
1-butyl-2-[4-(3-chlorophenoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole has a molecular weight of 603.21 g/mol, XLogP of 7.90, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[4-(3-chlorophenoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole is sourced from PubChem (CID 59699205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).