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

C35H45N3O — CID 69325654

IUPACN-[(4-butoxyphenyl)methyl]-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine
SMILESCCCCOc1ccc(CN(CCCC)Cc2c(-c3ccccc3)nc(-c3ccccc3)n2CCCC)cc1
InChIInChI=1S/C35H45N3O/c1-4-7-24-37(27-29-20-22-32(23-21-29)39-26-9-6-3)28-33-34(30-16-12-10-13-17-30)36-35(38(33)25-8-5-2)31-18-14-11-15-19-31/h10-23H,4-9,24-28H2,1-3H3
InChIKeyJFXFXZMAHKGEBH-UHFFFAOYSA-N
MW523.77 g/mol
LogP9.00
Rot. Bonds16

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

N-[(4-butoxyphenyl)methyl]-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine (PubChem CID 69325654) has the molecular formula C35H45N3O and a molecular weight of 523.77 g/mol. Its IUPAC name is N-[(4-butoxyphenyl)methyl]-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-[(4-butoxyphenyl)methyl]-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine
PubChem CID69325654
Molecular FormulaC35H45N3O
Molecular Weight523.77 g/mol
Exact Mass523.36
IUPAC NameN-[(4-butoxyphenyl)methyl]-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine
SMILESCCCCOc1ccc(CN(CCCC)Cc2c(-c3ccccc3)nc(-c3ccccc3)n2CCCC)cc1
InChIInChI=1S/C35H45N3O/c1-4-7-24-37(27-29-20-22-32(23-21-29)39-26-9-6-3)28-33-34(30-16-12-10-13-17-30)36-35(38(33)25-8-5-2)31-18-14-11-15-19-31/h10-23H,4-9,24-28H2,1-3H3
InChIKeyJFXFXZMAHKGEBH-UHFFFAOYSA-N
XLogP9.00
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.77
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxyphenyl)methyl]-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine?
The IUPAC name of N-[(4-butoxyphenyl)methyl]-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine (CID 69325654) is N-[(4-butoxyphenyl)methyl]-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine.
What is the SMILES notation for N-[(4-butoxyphenyl)methyl]-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine?
The canonical SMILES for N-[(4-butoxyphenyl)methyl]-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine is CCCCOc1ccc(CN(CCCC)Cc2c(-c3ccccc3)nc(-c3ccccc3)n2CCCC)cc1.
What is the InChIKey of N-[(4-butoxyphenyl)methyl]-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine?
The InChIKey is JFXFXZMAHKGEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O/c1-4-7-24-37(27-29-20-22-32(23-21-29)39-26-9-6-3)28-33-34(30-16-12-10-13-17-30)36-35(38(33)25-8-5-2)31-18-14-11-15-19-31/h10-23H,4-9,24-28H2,1-3H3.
What are the key properties of N-[(4-butoxyphenyl)methyl]-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine?
N-[(4-butoxyphenyl)methyl]-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine has a molecular weight of 523.77 g/mol, XLogP of 9.00, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxyphenyl)methyl]-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine is sourced from PubChem (CID 69325654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).