4-[2-[2-[4-(diethylamino)-2-methoxyphenyl]-2-[4-(dimethylamino)phenyl]ethoxy]-1-[4-(dimethylamino)phenyl]ethyl]-N,N-diethyl-3-methoxyaniline

C42H58N4O3 — CID 54022043

IUPAC4-[2-[2-[4-(diethylamino)-2-methoxyphenyl]-2-[4-(dimethylamino)phenyl]ethoxy]-1-[4-(dimethylamino)phenyl]ethyl]-N,N-diethyl-3-methoxyaniline
SMILESCCN(CC)c1ccc(C(COCC(c2ccc(N(C)C)cc2)c2ccc(N(CC)CC)cc2OC)c2ccc(N(C)C)cc2)c(OC)c1
InChIInChI=1S/C42H58N4O3/c1-11-45(12-2)35-23-25-37(41(27-35)47-9)39(31-15-19-33(20-16-31)43(5)6)29-49-30-40(32-17-21-34(22-18-32)44(7)8)38-26-24-36(28-42(38)48-10)46(13-3)14-4/h15-28,39-40H,11-14,29-30H2,1-10H3
InChIKeyKZPFJBPLUVNCAD-UHFFFAOYSA-N
MW666.95 g/mol
LogP8.51
Rot. Bonds18

About 4-[2-[2-[4-(diethylamino)-2-methoxyphenyl]-2-[4-(dimethylamino)phenyl]ethoxy]-1-[4-(dimethylamino)phenyl]ethyl]-N,N-diethyl-3-methoxyaniline

4-[2-[2-[4-(diethylamino)-2-methoxyphenyl]-2-[4-(dimethylamino)phenyl]ethoxy]-1-[4-(dimethylamino)phenyl]ethyl]-N,N-diethyl-3-methoxyaniline (PubChem CID 54022043) has the molecular formula C42H58N4O3 and a molecular weight of 666.95 g/mol. Its IUPAC name is 4-[2-[2-[4-(diethylamino)-2-methoxyphenyl]-2-[4-(dimethylamino)phenyl]ethoxy]-1-[4-(dimethylamino)phenyl]ethyl]-N,N-diethyl-3-methoxyaniline.

Molecular Properties

Compound Name4-[2-[2-[4-(diethylamino)-2-methoxyphenyl]-2-[4-(dimethylamino)phenyl]ethoxy]-1-[4-(dimethylamino)phenyl]ethyl]-N,N-diethyl-3-methoxyaniline
PubChem CID54022043
Molecular FormulaC42H58N4O3
Molecular Weight666.95 g/mol
Exact Mass666.45
IUPAC Name4-[2-[2-[4-(diethylamino)-2-methoxyphenyl]-2-[4-(dimethylamino)phenyl]ethoxy]-1-[4-(dimethylamino)phenyl]ethyl]-N,N-diethyl-3-methoxyaniline
SMILESCCN(CC)c1ccc(C(COCC(c2ccc(N(C)C)cc2)c2ccc(N(CC)CC)cc2OC)c2ccc(N(C)C)cc2)c(OC)c1
InChIInChI=1S/C42H58N4O3/c1-11-45(12-2)35-23-25-37(41(27-35)47-9)39(31-15-19-33(20-16-31)43(5)6)29-49-30-40(32-17-21-34(22-18-32)44(7)8)38-26-24-36(28-42(38)48-10)46(13-3)14-4/h15-28,39-40H,11-14,29-30H2,1-10H3
InChIKeyKZPFJBPLUVNCAD-UHFFFAOYSA-N
XLogP8.51
TPSA40.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.95
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-(diethylamino)-2-methoxyphenyl]-2-[4-(dimethylamino)phenyl]ethoxy]-1-[4-(dimethylamino)phenyl]ethyl]-N,N-diethyl-3-methoxyaniline?
The IUPAC name of 4-[2-[2-[4-(diethylamino)-2-methoxyphenyl]-2-[4-(dimethylamino)phenyl]ethoxy]-1-[4-(dimethylamino)phenyl]ethyl]-N,N-diethyl-3-methoxyaniline (CID 54022043) is 4-[2-[2-[4-(diethylamino)-2-methoxyphenyl]-2-[4-(dimethylamino)phenyl]ethoxy]-1-[4-(dimethylamino)phenyl]ethyl]-N,N-diethyl-3-methoxyaniline.
What is the SMILES notation for 4-[2-[2-[4-(diethylamino)-2-methoxyphenyl]-2-[4-(dimethylamino)phenyl]ethoxy]-1-[4-(dimethylamino)phenyl]ethyl]-N,N-diethyl-3-methoxyaniline?
The canonical SMILES for 4-[2-[2-[4-(diethylamino)-2-methoxyphenyl]-2-[4-(dimethylamino)phenyl]ethoxy]-1-[4-(dimethylamino)phenyl]ethyl]-N,N-diethyl-3-methoxyaniline is CCN(CC)c1ccc(C(COCC(c2ccc(N(C)C)cc2)c2ccc(N(CC)CC)cc2OC)c2ccc(N(C)C)cc2)c(OC)c1.
What is the InChIKey of 4-[2-[2-[4-(diethylamino)-2-methoxyphenyl]-2-[4-(dimethylamino)phenyl]ethoxy]-1-[4-(dimethylamino)phenyl]ethyl]-N,N-diethyl-3-methoxyaniline?
The InChIKey is KZPFJBPLUVNCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58N4O3/c1-11-45(12-2)35-23-25-37(41(27-35)47-9)39(31-15-19-33(20-16-31)43(5)6)29-49-30-40(32-17-21-34(22-18-32)44(7)8)38-26-24-36(28-42(38)48-10)46(13-3)14-4/h15-28,39-40H,11-14,29-30H2,1-10H3.
What are the key properties of 4-[2-[2-[4-(diethylamino)-2-methoxyphenyl]-2-[4-(dimethylamino)phenyl]ethoxy]-1-[4-(dimethylamino)phenyl]ethyl]-N,N-diethyl-3-methoxyaniline?
4-[2-[2-[4-(diethylamino)-2-methoxyphenyl]-2-[4-(dimethylamino)phenyl]ethoxy]-1-[4-(dimethylamino)phenyl]ethyl]-N,N-diethyl-3-methoxyaniline has a molecular weight of 666.95 g/mol, XLogP of 8.51, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[4-(diethylamino)-2-methoxyphenyl]-2-[4-(dimethylamino)phenyl]ethoxy]-1-[4-(dimethylamino)phenyl]ethyl]-N,N-diethyl-3-methoxyaniline is sourced from PubChem (CID 54022043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).