N-(1,3-benzodioxol-4-ylmethyl)-N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]butan-1-amine

C32H36ClN3O2 — CID 69326065

IUPACN-(1,3-benzodioxol-4-ylmethyl)-N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]butan-1-amine
SMILESCCCCN(Cc1cccc2c1OCO2)Cc1c(-c2ccc(Cl)cc2)nc(-c2ccccc2)n1CCCC
InChIInChI=1S/C32H36ClN3O2/c1-3-5-19-35(21-26-13-10-14-29-31(26)38-23-37-29)22-28-30(24-15-17-27(33)18-16-24)34-32(36(28)20-6-4-2)25-11-8-7-9-12-25/h7-18H,3-6,19-23H2,1-2H3
InChIKeyKRXMWOCXROOJLS-UHFFFAOYSA-N
MW530.11 g/mol
LogP8.20
Rot. Bonds12

About N-(1,3-benzodioxol-4-ylmethyl)-N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]butan-1-amine

N-(1,3-benzodioxol-4-ylmethyl)-N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]butan-1-amine (PubChem CID 69326065) has the molecular formula C32H36ClN3O2 and a molecular weight of 530.11 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]butan-1-amine
PubChem CID69326065
Molecular FormulaC32H36ClN3O2
Molecular Weight530.11 g/mol
Exact Mass529.25
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]butan-1-amine
SMILESCCCCN(Cc1cccc2c1OCO2)Cc1c(-c2ccc(Cl)cc2)nc(-c2ccccc2)n1CCCC
InChIInChI=1S/C32H36ClN3O2/c1-3-5-19-35(21-26-13-10-14-29-31(26)38-23-37-29)22-28-30(24-15-17-27(33)18-16-24)34-32(36(28)20-6-4-2)25-11-8-7-9-12-25/h7-18H,3-6,19-23H2,1-2H3
InChIKeyKRXMWOCXROOJLS-UHFFFAOYSA-N
XLogP8.20
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.11
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]butan-1-amine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]butan-1-amine (CID 69326065) is N-(1,3-benzodioxol-4-ylmethyl)-N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]butan-1-amine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]butan-1-amine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]butan-1-amine is CCCCN(Cc1cccc2c1OCO2)Cc1c(-c2ccc(Cl)cc2)nc(-c2ccccc2)n1CCCC.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]butan-1-amine?
The InChIKey is KRXMWOCXROOJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN3O2/c1-3-5-19-35(21-26-13-10-14-29-31(26)38-23-37-29)22-28-30(24-15-17-27(33)18-16-24)34-32(36(28)20-6-4-2)25-11-8-7-9-12-25/h7-18H,3-6,19-23H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]butan-1-amine?
N-(1,3-benzodioxol-4-ylmethyl)-N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]butan-1-amine has a molecular weight of 530.11 g/mol, XLogP of 8.20, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]butan-1-amine is sourced from PubChem (CID 69326065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).