4-[[4-[benzyl(ethyl)amino]phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methyl]-N,N-diethylaniline

C42H49N3 — CID 58133446

IUPAC4-[[4-[benzyl(ethyl)amino]phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(C(c2ccc(N(CC)Cc3ccccc3)cc2)c2ccc(N(CC)Cc3cccc(C)c3)cc2)cc1
InChIInChI=1S/C42H49N3/c1-6-43(7-2)39-24-18-36(19-25-39)42(37-20-26-40(27-21-37)44(8-3)31-34-15-11-10-12-16-34)38-22-28-41(29-23-38)45(9-4)32-35-17-13-14-33(5)30-35/h10-30,42H,6-9,31-32H2,1-5H3
InChIKeyVNUDZHPXUGXRAQ-UHFFFAOYSA-N
MW595.88 g/mol
LogP10.07
Rot. Bonds14

About 4-[[4-[benzyl(ethyl)amino]phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methyl]-N,N-diethylaniline

4-[[4-[benzyl(ethyl)amino]phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methyl]-N,N-diethylaniline (PubChem CID 58133446) has the molecular formula C42H49N3 and a molecular weight of 595.88 g/mol. Its IUPAC name is 4-[[4-[benzyl(ethyl)amino]phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methyl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[[4-[benzyl(ethyl)amino]phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methyl]-N,N-diethylaniline
PubChem CID58133446
Molecular FormulaC42H49N3
Molecular Weight595.88 g/mol
Exact Mass595.39
IUPAC Name4-[[4-[benzyl(ethyl)amino]phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(C(c2ccc(N(CC)Cc3ccccc3)cc2)c2ccc(N(CC)Cc3cccc(C)c3)cc2)cc1
InChIInChI=1S/C42H49N3/c1-6-43(7-2)39-24-18-36(19-25-39)42(37-20-26-40(27-21-37)44(8-3)31-34-15-11-10-12-16-34)38-22-28-41(29-23-38)45(9-4)32-35-17-13-14-33(5)30-35/h10-30,42H,6-9,31-32H2,1-5H3
InChIKeyVNUDZHPXUGXRAQ-UHFFFAOYSA-N
XLogP10.07
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.88
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[benzyl(ethyl)amino]phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methyl]-N,N-diethylaniline?
The IUPAC name of 4-[[4-[benzyl(ethyl)amino]phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methyl]-N,N-diethylaniline (CID 58133446) is 4-[[4-[benzyl(ethyl)amino]phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methyl]-N,N-diethylaniline.
What is the SMILES notation for 4-[[4-[benzyl(ethyl)amino]phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methyl]-N,N-diethylaniline?
The canonical SMILES for 4-[[4-[benzyl(ethyl)amino]phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methyl]-N,N-diethylaniline is CCN(CC)c1ccc(C(c2ccc(N(CC)Cc3ccccc3)cc2)c2ccc(N(CC)Cc3cccc(C)c3)cc2)cc1.
What is the InChIKey of 4-[[4-[benzyl(ethyl)amino]phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methyl]-N,N-diethylaniline?
The InChIKey is VNUDZHPXUGXRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49N3/c1-6-43(7-2)39-24-18-36(19-25-39)42(37-20-26-40(27-21-37)44(8-3)31-34-15-11-10-12-16-34)38-22-28-41(29-23-38)45(9-4)32-35-17-13-14-33(5)30-35/h10-30,42H,6-9,31-32H2,1-5H3.
What are the key properties of 4-[[4-[benzyl(ethyl)amino]phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methyl]-N,N-diethylaniline?
4-[[4-[benzyl(ethyl)amino]phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methyl]-N,N-diethylaniline has a molecular weight of 595.88 g/mol, XLogP of 10.07, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[benzyl(ethyl)amino]phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methyl]-N,N-diethylaniline is sourced from PubChem (CID 58133446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).