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

C50H74N4O3 — CID 54018012

IUPACN,N-dibutyl-4-[2-[2-[4-(dibutylamino)-2-methoxyphenyl]-2-[4-(dimethylamino)phenyl]ethoxy]-1-[4-(dimethylamino)phenyl]ethyl]-3-methoxyaniline
SMILESCCCCN(CCCC)c1ccc(C(COCC(c2ccc(N(C)C)cc2)c2ccc(N(CCCC)CCCC)cc2OC)c2ccc(N(C)C)cc2)c(OC)c1
InChIInChI=1S/C50H74N4O3/c1-11-15-31-53(32-16-12-2)43-27-29-45(49(35-43)55-9)47(39-19-23-41(24-20-39)51(5)6)37-57-38-48(40-21-25-42(26-22-40)52(7)8)46-30-28-44(36-50(46)56-10)54(33-17-13-3)34-18-14-4/h19-30,35-36,47-48H,11-18,31-34,37-38H2,1-10H3
InChIKeyKWYFWZVHZGTOMN-UHFFFAOYSA-N
MW779.17 g/mol
LogP11.63
Rot. Bonds26

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

N,N-dibutyl-4-[2-[2-[4-(dibutylamino)-2-methoxyphenyl]-2-[4-(dimethylamino)phenyl]ethoxy]-1-[4-(dimethylamino)phenyl]ethyl]-3-methoxyaniline (PubChem CID 54018012) has the molecular formula C50H74N4O3 and a molecular weight of 779.17 g/mol. Its IUPAC name is N,N-dibutyl-4-[2-[2-[4-(dibutylamino)-2-methoxyphenyl]-2-[4-(dimethylamino)phenyl]ethoxy]-1-[4-(dimethylamino)phenyl]ethyl]-3-methoxyaniline.

Molecular Properties

Compound NameN,N-dibutyl-4-[2-[2-[4-(dibutylamino)-2-methoxyphenyl]-2-[4-(dimethylamino)phenyl]ethoxy]-1-[4-(dimethylamino)phenyl]ethyl]-3-methoxyaniline
PubChem CID54018012
Molecular FormulaC50H74N4O3
Molecular Weight779.17 g/mol
Exact Mass778.58
IUPAC NameN,N-dibutyl-4-[2-[2-[4-(dibutylamino)-2-methoxyphenyl]-2-[4-(dimethylamino)phenyl]ethoxy]-1-[4-(dimethylamino)phenyl]ethyl]-3-methoxyaniline
SMILESCCCCN(CCCC)c1ccc(C(COCC(c2ccc(N(C)C)cc2)c2ccc(N(CCCC)CCCC)cc2OC)c2ccc(N(C)C)cc2)c(OC)c1
InChIInChI=1S/C50H74N4O3/c1-11-15-31-53(32-16-12-2)43-27-29-45(49(35-43)55-9)47(39-19-23-41(24-20-39)51(5)6)37-57-38-48(40-21-25-42(26-22-40)52(7)8)46-30-28-44(36-50(46)56-10)54(33-17-13-3)34-18-14-4/h19-30,35-36,47-48H,11-18,31-34,37-38H2,1-10H3
InChIKeyKWYFWZVHZGTOMN-UHFFFAOYSA-N
XLogP11.63
TPSA40.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.17
LogP ≤ 511.63
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'}

Analyze N,N-dibutyl-4-[2-[2-[4-(dibutylamino)-2-methoxyphenyl]-2-[4-(dimethylamino)phenyl]ethoxy]-1-[4-(dimethylamino)phenyl]ethyl]-3-methoxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-[2-[2-[4-(dibutylamino)-2-methoxyphenyl]-2-[4-(dimethylamino)phenyl]ethoxy]-1-[4-(dimethylamino)phenyl]ethyl]-3-methoxyaniline?
The IUPAC name of N,N-dibutyl-4-[2-[2-[4-(dibutylamino)-2-methoxyphenyl]-2-[4-(dimethylamino)phenyl]ethoxy]-1-[4-(dimethylamino)phenyl]ethyl]-3-methoxyaniline (CID 54018012) is N,N-dibutyl-4-[2-[2-[4-(dibutylamino)-2-methoxyphenyl]-2-[4-(dimethylamino)phenyl]ethoxy]-1-[4-(dimethylamino)phenyl]ethyl]-3-methoxyaniline.
What is the SMILES notation for N,N-dibutyl-4-[2-[2-[4-(dibutylamino)-2-methoxyphenyl]-2-[4-(dimethylamino)phenyl]ethoxy]-1-[4-(dimethylamino)phenyl]ethyl]-3-methoxyaniline?
The canonical SMILES for N,N-dibutyl-4-[2-[2-[4-(dibutylamino)-2-methoxyphenyl]-2-[4-(dimethylamino)phenyl]ethoxy]-1-[4-(dimethylamino)phenyl]ethyl]-3-methoxyaniline is CCCCN(CCCC)c1ccc(C(COCC(c2ccc(N(C)C)cc2)c2ccc(N(CCCC)CCCC)cc2OC)c2ccc(N(C)C)cc2)c(OC)c1.
What is the InChIKey of N,N-dibutyl-4-[2-[2-[4-(dibutylamino)-2-methoxyphenyl]-2-[4-(dimethylamino)phenyl]ethoxy]-1-[4-(dimethylamino)phenyl]ethyl]-3-methoxyaniline?
The InChIKey is KWYFWZVHZGTOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H74N4O3/c1-11-15-31-53(32-16-12-2)43-27-29-45(49(35-43)55-9)47(39-19-23-41(24-20-39)51(5)6)37-57-38-48(40-21-25-42(26-22-40)52(7)8)46-30-28-44(36-50(46)56-10)54(33-17-13-3)34-18-14-4/h19-30,35-36,47-48H,11-18,31-34,37-38H2,1-10H3.
What are the key properties of N,N-dibutyl-4-[2-[2-[4-(dibutylamino)-2-methoxyphenyl]-2-[4-(dimethylamino)phenyl]ethoxy]-1-[4-(dimethylamino)phenyl]ethyl]-3-methoxyaniline?
N,N-dibutyl-4-[2-[2-[4-(dibutylamino)-2-methoxyphenyl]-2-[4-(dimethylamino)phenyl]ethoxy]-1-[4-(dimethylamino)phenyl]ethyl]-3-methoxyaniline has a molecular weight of 779.17 g/mol, XLogP of 11.63, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-[2-[2-[4-(dibutylamino)-2-methoxyphenyl]-2-[4-(dimethylamino)phenyl]ethoxy]-1-[4-(dimethylamino)phenyl]ethyl]-3-methoxyaniline is sourced from PubChem (CID 54018012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).