N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]-N-[(2,6-dichlorophenyl)methyl]butan-1-amine

C31H34Cl3N3 — CID 69326957

IUPACN-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]-N-[(2,6-dichlorophenyl)methyl]butan-1-amine
SMILESCCCCN(Cc1c(Cl)cccc1Cl)Cc1c(-c2ccc(Cl)cc2)nc(-c2ccccc2)n1CCCC
InChIInChI=1S/C31H34Cl3N3/c1-3-5-19-36(21-26-27(33)13-10-14-28(26)34)22-29-30(23-15-17-25(32)18-16-23)35-31(37(29)20-6-4-2)24-11-8-7-9-12-24/h7-18H,3-6,19-22H2,1-2H3
InChIKeyBIXSBIGSOCVYRZ-UHFFFAOYSA-N
MW554.99 g/mol
LogP9.78
Rot. Bonds12

About N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]-N-[(2,6-dichlorophenyl)methyl]butan-1-amine

N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]-N-[(2,6-dichlorophenyl)methyl]butan-1-amine (PubChem CID 69326957) has the molecular formula C31H34Cl3N3 and a molecular weight of 554.99 g/mol. Its IUPAC name is N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]-N-[(2,6-dichlorophenyl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]-N-[(2,6-dichlorophenyl)methyl]butan-1-amine
PubChem CID69326957
Molecular FormulaC31H34Cl3N3
Molecular Weight554.99 g/mol
Exact Mass553.18
IUPAC NameN-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]-N-[(2,6-dichlorophenyl)methyl]butan-1-amine
SMILESCCCCN(Cc1c(Cl)cccc1Cl)Cc1c(-c2ccc(Cl)cc2)nc(-c2ccccc2)n1CCCC
InChIInChI=1S/C31H34Cl3N3/c1-3-5-19-36(21-26-27(33)13-10-14-28(26)34)22-29-30(23-15-17-25(32)18-16-23)35-31(37(29)20-6-4-2)24-11-8-7-9-12-24/h7-18H,3-6,19-22H2,1-2H3
InChIKeyBIXSBIGSOCVYRZ-UHFFFAOYSA-N
XLogP9.78
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.99
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]-N-[(2,6-dichlorophenyl)methyl]butan-1-amine?
The IUPAC name of N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]-N-[(2,6-dichlorophenyl)methyl]butan-1-amine (CID 69326957) is N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]-N-[(2,6-dichlorophenyl)methyl]butan-1-amine.
What is the SMILES notation for N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]-N-[(2,6-dichlorophenyl)methyl]butan-1-amine?
The canonical SMILES for N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]-N-[(2,6-dichlorophenyl)methyl]butan-1-amine is CCCCN(Cc1c(Cl)cccc1Cl)Cc1c(-c2ccc(Cl)cc2)nc(-c2ccccc2)n1CCCC.
What is the InChIKey of N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]-N-[(2,6-dichlorophenyl)methyl]butan-1-amine?
The InChIKey is BIXSBIGSOCVYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl3N3/c1-3-5-19-36(21-26-27(33)13-10-14-28(26)34)22-29-30(23-15-17-25(32)18-16-23)35-31(37(29)20-6-4-2)24-11-8-7-9-12-24/h7-18H,3-6,19-22H2,1-2H3.
What are the key properties of N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]-N-[(2,6-dichlorophenyl)methyl]butan-1-amine?
N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]-N-[(2,6-dichlorophenyl)methyl]butan-1-amine has a molecular weight of 554.99 g/mol, XLogP of 9.78, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-butyl-5-(4-chlorophenyl)-2-phenylimidazol-4-yl]methyl]-N-[(2,6-dichlorophenyl)methyl]butan-1-amine is sourced from PubChem (CID 69326957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).