N-[4-[4-(N-(3,4-dimethylphenyl)-4-ethylanilino)-3-methylphenyl]-2-methylphenyl]-N-(4-ethylphenyl)-3,4-dimethylaniline

C46H48N2 — CID 20617990

IUPACN-[4-[4-(N-(3,4-dimethylphenyl)-4-ethylanilino)-3-methylphenyl]-2-methylphenyl]-N-(4-ethylphenyl)-3,4-dimethylaniline
SMILESCCc1ccc(N(c2ccc(C)c(C)c2)c2ccc(-c3ccc(N(c4ccc(CC)cc4)c4ccc(C)c(C)c4)c(C)c3)cc2C)cc1
InChIInChI=1S/C46H48N2/c1-9-37-13-21-41(22-14-37)47(43-19-11-31(3)33(5)29-43)45-25-17-39(27-35(45)7)40-18-26-46(36(8)28-40)48(42-23-15-38(10-2)16-24-42)44-20-12-32(4)34(6)30-44/h11-30H,9-10H2,1-8H3
InChIKeyKVUSZYORHTWNGV-UHFFFAOYSA-N
MW628.90 g/mol
LogP13.27
Rot. Bonds9

About N-[4-[4-(N-(3,4-dimethylphenyl)-4-ethylanilino)-3-methylphenyl]-2-methylphenyl]-N-(4-ethylphenyl)-3,4-dimethylaniline

N-[4-[4-(N-(3,4-dimethylphenyl)-4-ethylanilino)-3-methylphenyl]-2-methylphenyl]-N-(4-ethylphenyl)-3,4-dimethylaniline (PubChem CID 20617990) has the molecular formula C46H48N2 and a molecular weight of 628.90 g/mol. Its IUPAC name is N-[4-[4-(N-(3,4-dimethylphenyl)-4-ethylanilino)-3-methylphenyl]-2-methylphenyl]-N-(4-ethylphenyl)-3,4-dimethylaniline.

Molecular Properties

Compound NameN-[4-[4-(N-(3,4-dimethylphenyl)-4-ethylanilino)-3-methylphenyl]-2-methylphenyl]-N-(4-ethylphenyl)-3,4-dimethylaniline
PubChem CID20617990
Molecular FormulaC46H48N2
Molecular Weight628.90 g/mol
Exact Mass628.38
IUPAC NameN-[4-[4-(N-(3,4-dimethylphenyl)-4-ethylanilino)-3-methylphenyl]-2-methylphenyl]-N-(4-ethylphenyl)-3,4-dimethylaniline
SMILESCCc1ccc(N(c2ccc(C)c(C)c2)c2ccc(-c3ccc(N(c4ccc(CC)cc4)c4ccc(C)c(C)c4)c(C)c3)cc2C)cc1
InChIInChI=1S/C46H48N2/c1-9-37-13-21-41(22-14-37)47(43-19-11-31(3)33(5)29-43)45-25-17-39(27-35(45)7)40-18-26-46(36(8)28-40)48(42-23-15-38(10-2)16-24-42)44-20-12-32(4)34(6)30-44/h11-30H,9-10H2,1-8H3
InChIKeyKVUSZYORHTWNGV-UHFFFAOYSA-N
XLogP13.27
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.90
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 56846457
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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(N-(3,4-dimethylphenyl)-4-ethylanilino)-3-methylphenyl]-2-methylphenyl]-N-(4-ethylphenyl)-3,4-dimethylaniline?
The IUPAC name of N-[4-[4-(N-(3,4-dimethylphenyl)-4-ethylanilino)-3-methylphenyl]-2-methylphenyl]-N-(4-ethylphenyl)-3,4-dimethylaniline (CID 20617990) is N-[4-[4-(N-(3,4-dimethylphenyl)-4-ethylanilino)-3-methylphenyl]-2-methylphenyl]-N-(4-ethylphenyl)-3,4-dimethylaniline.
What is the SMILES notation for N-[4-[4-(N-(3,4-dimethylphenyl)-4-ethylanilino)-3-methylphenyl]-2-methylphenyl]-N-(4-ethylphenyl)-3,4-dimethylaniline?
The canonical SMILES for N-[4-[4-(N-(3,4-dimethylphenyl)-4-ethylanilino)-3-methylphenyl]-2-methylphenyl]-N-(4-ethylphenyl)-3,4-dimethylaniline is CCc1ccc(N(c2ccc(C)c(C)c2)c2ccc(-c3ccc(N(c4ccc(CC)cc4)c4ccc(C)c(C)c4)c(C)c3)cc2C)cc1.
What is the InChIKey of N-[4-[4-(N-(3,4-dimethylphenyl)-4-ethylanilino)-3-methylphenyl]-2-methylphenyl]-N-(4-ethylphenyl)-3,4-dimethylaniline?
The InChIKey is KVUSZYORHTWNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N2/c1-9-37-13-21-41(22-14-37)47(43-19-11-31(3)33(5)29-43)45-25-17-39(27-35(45)7)40-18-26-46(36(8)28-40)48(42-23-15-38(10-2)16-24-42)44-20-12-32(4)34(6)30-44/h11-30H,9-10H2,1-8H3.
What are the key properties of N-[4-[4-(N-(3,4-dimethylphenyl)-4-ethylanilino)-3-methylphenyl]-2-methylphenyl]-N-(4-ethylphenyl)-3,4-dimethylaniline?
N-[4-[4-(N-(3,4-dimethylphenyl)-4-ethylanilino)-3-methylphenyl]-2-methylphenyl]-N-(4-ethylphenyl)-3,4-dimethylaniline has a molecular weight of 628.90 g/mol, XLogP of 13.27, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(N-(3,4-dimethylphenyl)-4-ethylanilino)-3-methylphenyl]-2-methylphenyl]-N-(4-ethylphenyl)-3,4-dimethylaniline is sourced from PubChem (CID 20617990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).