N-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine

C35H45N3O2 — CID 69327466

IUPACN-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine
SMILESCCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(CCCC)Cc1ccc(OC)c(C)c1OC
InChIInChI=1S/C35H45N3O2/c1-6-8-16-24-38-31(33(28-17-12-10-13-18-28)36-35(38)29-19-14-11-15-20-29)26-37(23-9-7-2)25-30-21-22-32(39-4)27(3)34(30)40-5/h10-15,17-22H,6-9,16,23-26H2,1-5H3
InChIKeyUBLJDSBZWSJRRP-UHFFFAOYSA-N
MW539.76 g/mol
LogP8.54
Rot. Bonds15

About N-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine

N-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine (PubChem CID 69327466) has the molecular formula C35H45N3O2 and a molecular weight of 539.76 g/mol. Its IUPAC name is N-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine
PubChem CID69327466
Molecular FormulaC35H45N3O2
Molecular Weight539.76 g/mol
Exact Mass539.35
IUPAC NameN-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine
SMILESCCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(CCCC)Cc1ccc(OC)c(C)c1OC
InChIInChI=1S/C35H45N3O2/c1-6-8-16-24-38-31(33(28-17-12-10-13-18-28)36-35(38)29-19-14-11-15-20-29)26-37(23-9-7-2)25-30-21-22-32(39-4)27(3)34(30)40-5/h10-15,17-22H,6-9,16,23-26H2,1-5H3
InChIKeyUBLJDSBZWSJRRP-UHFFFAOYSA-N
XLogP8.54
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.76
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine?
The IUPAC name of N-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine (CID 69327466) is N-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine.
What is the SMILES notation for N-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine?
The canonical SMILES for N-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine is CCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(CCCC)Cc1ccc(OC)c(C)c1OC.
What is the InChIKey of N-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine?
The InChIKey is UBLJDSBZWSJRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O2/c1-6-8-16-24-38-31(33(28-17-12-10-13-18-28)36-35(38)29-19-14-11-15-20-29)26-37(23-9-7-2)25-30-21-22-32(39-4)27(3)34(30)40-5/h10-15,17-22H,6-9,16,23-26H2,1-5H3.
What are the key properties of N-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine?
N-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine has a molecular weight of 539.76 g/mol, XLogP of 8.54, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine is sourced from PubChem (CID 69327466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).