1-[(4-chlorophenyl)-bis[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazole

C32H35ClN4 — CID 24745329

IUPAC1-[(4-chlorophenyl)-bis[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazole
SMILESClc1ccc(C(c2ccc(CN3CCCC3)cc2)(c2ccc(CN3CCCC3)cc2)n2ccnc2)cc1
InChIInChI=1S/C32H35ClN4/c33-31-15-13-30(14-16-31)32(37-22-17-34-25-37,28-9-5-26(6-10-28)23-35-18-1-2-19-35)29-11-7-27(8-12-29)24-36-20-3-4-21-36/h5-17,22,25H,1-4,18-21,23-24H2
InChIKeyBFHIFDHTWLJYNR-UHFFFAOYSA-N
MW511.11 g/mol
LogP6.57
Rot. Bonds8

About 1-[(4-chlorophenyl)-bis[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazole

1-[(4-chlorophenyl)-bis[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazole (PubChem CID 24745329) has the molecular formula C32H35ClN4 and a molecular weight of 511.11 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-bis[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-bis[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazole
PubChem CID24745329
Molecular FormulaC32H35ClN4
Molecular Weight511.11 g/mol
Exact Mass510.26
IUPAC Name1-[(4-chlorophenyl)-bis[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazole
SMILESClc1ccc(C(c2ccc(CN3CCCC3)cc2)(c2ccc(CN3CCCC3)cc2)n2ccnc2)cc1
InChIInChI=1S/C32H35ClN4/c33-31-15-13-30(14-16-31)32(37-22-17-34-25-37,28-9-5-26(6-10-28)23-35-18-1-2-19-35)29-11-7-27(8-12-29)24-36-20-3-4-21-36/h5-17,22,25H,1-4,18-21,23-24H2
InChIKeyBFHIFDHTWLJYNR-UHFFFAOYSA-N
XLogP6.57
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.11
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-bis[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazole?
The IUPAC name of 1-[(4-chlorophenyl)-bis[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazole (CID 24745329) is 1-[(4-chlorophenyl)-bis[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazole.
What is the SMILES notation for 1-[(4-chlorophenyl)-bis[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazole?
The canonical SMILES for 1-[(4-chlorophenyl)-bis[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazole is Clc1ccc(C(c2ccc(CN3CCCC3)cc2)(c2ccc(CN3CCCC3)cc2)n2ccnc2)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)-bis[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazole?
The InChIKey is BFHIFDHTWLJYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN4/c33-31-15-13-30(14-16-31)32(37-22-17-34-25-37,28-9-5-26(6-10-28)23-35-18-1-2-19-35)29-11-7-27(8-12-29)24-36-20-3-4-21-36/h5-17,22,25H,1-4,18-21,23-24H2.
What are the key properties of 1-[(4-chlorophenyl)-bis[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazole?
1-[(4-chlorophenyl)-bis[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazole has a molecular weight of 511.11 g/mol, XLogP of 6.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-bis[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazole is sourced from PubChem (CID 24745329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).