N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3-phenoxyphenyl)methyl]propan-1-amine

C36H39N3O — CID 69325850

IUPACN-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3-phenoxyphenyl)methyl]propan-1-amine
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(CCC)Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C36H39N3O/c1-3-5-25-39-34(35(30-17-9-6-10-18-30)37-36(39)31-19-11-7-12-20-31)28-38(24-4-2)27-29-16-15-23-33(26-29)40-32-21-13-8-14-22-32/h6-23,26H,3-5,24-25,27-28H2,1-2H3
InChIKeyRQQLSFJSZYYFBR-UHFFFAOYSA-N
MW529.73 g/mol
LogP9.22
Rot. Bonds13

About N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3-phenoxyphenyl)methyl]propan-1-amine

N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3-phenoxyphenyl)methyl]propan-1-amine (PubChem CID 69325850) has the molecular formula C36H39N3O and a molecular weight of 529.73 g/mol. Its IUPAC name is N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3-phenoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3-phenoxyphenyl)methyl]propan-1-amine
PubChem CID69325850
Molecular FormulaC36H39N3O
Molecular Weight529.73 g/mol
Exact Mass529.31
IUPAC NameN-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3-phenoxyphenyl)methyl]propan-1-amine
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(CCC)Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C36H39N3O/c1-3-5-25-39-34(35(30-17-9-6-10-18-30)37-36(39)31-19-11-7-12-20-31)28-38(24-4-2)27-29-16-15-23-33(26-29)40-32-21-13-8-14-22-32/h6-23,26H,3-5,24-25,27-28H2,1-2H3
InChIKeyRQQLSFJSZYYFBR-UHFFFAOYSA-N
XLogP9.22
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.73
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3-phenoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3-phenoxyphenyl)methyl]propan-1-amine (CID 69325850) is N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3-phenoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3-phenoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3-phenoxyphenyl)methyl]propan-1-amine is CCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(CCC)Cc1cccc(Oc2ccccc2)c1.
What is the InChIKey of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3-phenoxyphenyl)methyl]propan-1-amine?
The InChIKey is RQQLSFJSZYYFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O/c1-3-5-25-39-34(35(30-17-9-6-10-18-30)37-36(39)31-19-11-7-12-20-31)28-38(24-4-2)27-29-16-15-23-33(26-29)40-32-21-13-8-14-22-32/h6-23,26H,3-5,24-25,27-28H2,1-2H3.
What are the key properties of N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3-phenoxyphenyl)methyl]propan-1-amine?
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3-phenoxyphenyl)methyl]propan-1-amine has a molecular weight of 529.73 g/mol, XLogP of 9.22, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-[(3-phenoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 69325850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).