4-[[[4-(diethylamino)-2-methylphenyl]-[4-(dimethylamino)phenyl]methoxy]-[4-(dimethylamino)phenyl]methyl]-N,N-diethyl-3-methylaniline

C40H54N4O — CID 18998141

IUPAC4-[[[4-(diethylamino)-2-methylphenyl]-[4-(dimethylamino)phenyl]methoxy]-[4-(dimethylamino)phenyl]methyl]-N,N-diethyl-3-methylaniline
SMILESCCN(CC)c1ccc(C(OC(c2ccc(N(C)C)cc2)c2ccc(N(CC)CC)cc2C)c2ccc(N(C)C)cc2)c(C)c1
InChIInChI=1S/C40H54N4O/c1-11-43(12-2)35-23-25-37(29(5)27-35)39(31-15-19-33(20-16-31)41(7)8)45-40(32-17-21-34(22-18-32)42(9)10)38-26-24-36(28-30(38)6)44(13-3)14-4/h15-28,39-40H,11-14H2,1-10H3
InChIKeyOVACDMFZPJKCFE-UHFFFAOYSA-N
MW606.90 g/mol
LogP9.02
Rot. Bonds14

About 4-[[[4-(diethylamino)-2-methylphenyl]-[4-(dimethylamino)phenyl]methoxy]-[4-(dimethylamino)phenyl]methyl]-N,N-diethyl-3-methylaniline

4-[[[4-(diethylamino)-2-methylphenyl]-[4-(dimethylamino)phenyl]methoxy]-[4-(dimethylamino)phenyl]methyl]-N,N-diethyl-3-methylaniline (PubChem CID 18998141) has the molecular formula C40H54N4O and a molecular weight of 606.90 g/mol. Its IUPAC name is 4-[[[4-(diethylamino)-2-methylphenyl]-[4-(dimethylamino)phenyl]methoxy]-[4-(dimethylamino)phenyl]methyl]-N,N-diethyl-3-methylaniline.

Molecular Properties

Compound Name4-[[[4-(diethylamino)-2-methylphenyl]-[4-(dimethylamino)phenyl]methoxy]-[4-(dimethylamino)phenyl]methyl]-N,N-diethyl-3-methylaniline
PubChem CID18998141
Molecular FormulaC40H54N4O
Molecular Weight606.90 g/mol
Exact Mass606.43
IUPAC Name4-[[[4-(diethylamino)-2-methylphenyl]-[4-(dimethylamino)phenyl]methoxy]-[4-(dimethylamino)phenyl]methyl]-N,N-diethyl-3-methylaniline
SMILESCCN(CC)c1ccc(C(OC(c2ccc(N(C)C)cc2)c2ccc(N(CC)CC)cc2C)c2ccc(N(C)C)cc2)c(C)c1
InChIInChI=1S/C40H54N4O/c1-11-43(12-2)35-23-25-37(29(5)27-35)39(31-15-19-33(20-16-31)41(7)8)45-40(32-17-21-34(22-18-32)42(9)10)38-26-24-36(28-30(38)6)44(13-3)14-4/h15-28,39-40H,11-14H2,1-10H3
InChIKeyOVACDMFZPJKCFE-UHFFFAOYSA-N
XLogP9.02
TPSA22.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.90
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(diethylamino)-2-methylphenyl]-[4-(dimethylamino)phenyl]methoxy]-[4-(dimethylamino)phenyl]methyl]-N,N-diethyl-3-methylaniline?
The IUPAC name of 4-[[[4-(diethylamino)-2-methylphenyl]-[4-(dimethylamino)phenyl]methoxy]-[4-(dimethylamino)phenyl]methyl]-N,N-diethyl-3-methylaniline (CID 18998141) is 4-[[[4-(diethylamino)-2-methylphenyl]-[4-(dimethylamino)phenyl]methoxy]-[4-(dimethylamino)phenyl]methyl]-N,N-diethyl-3-methylaniline.
What is the SMILES notation for 4-[[[4-(diethylamino)-2-methylphenyl]-[4-(dimethylamino)phenyl]methoxy]-[4-(dimethylamino)phenyl]methyl]-N,N-diethyl-3-methylaniline?
The canonical SMILES for 4-[[[4-(diethylamino)-2-methylphenyl]-[4-(dimethylamino)phenyl]methoxy]-[4-(dimethylamino)phenyl]methyl]-N,N-diethyl-3-methylaniline is CCN(CC)c1ccc(C(OC(c2ccc(N(C)C)cc2)c2ccc(N(CC)CC)cc2C)c2ccc(N(C)C)cc2)c(C)c1.
What is the InChIKey of 4-[[[4-(diethylamino)-2-methylphenyl]-[4-(dimethylamino)phenyl]methoxy]-[4-(dimethylamino)phenyl]methyl]-N,N-diethyl-3-methylaniline?
The InChIKey is OVACDMFZPJKCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N4O/c1-11-43(12-2)35-23-25-37(29(5)27-35)39(31-15-19-33(20-16-31)41(7)8)45-40(32-17-21-34(22-18-32)42(9)10)38-26-24-36(28-30(38)6)44(13-3)14-4/h15-28,39-40H,11-14H2,1-10H3.
What are the key properties of 4-[[[4-(diethylamino)-2-methylphenyl]-[4-(dimethylamino)phenyl]methoxy]-[4-(dimethylamino)phenyl]methyl]-N,N-diethyl-3-methylaniline?
4-[[[4-(diethylamino)-2-methylphenyl]-[4-(dimethylamino)phenyl]methoxy]-[4-(dimethylamino)phenyl]methyl]-N,N-diethyl-3-methylaniline has a molecular weight of 606.90 g/mol, XLogP of 9.02, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(diethylamino)-2-methylphenyl]-[4-(dimethylamino)phenyl]methoxy]-[4-(dimethylamino)phenyl]methyl]-N,N-diethyl-3-methylaniline is sourced from PubChem (CID 18998141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).