4-[[[4-(diethylamino)-2-ethoxyphenyl]-[4-(diethylamino)phenyl]methoxy]-[4-(diethylamino)phenyl]methyl]-3-ethoxy-N,N-diethylaniline

C46H66N4O3 — CID 18998185

IUPAC4-[[[4-(diethylamino)-2-ethoxyphenyl]-[4-(diethylamino)phenyl]methoxy]-[4-(diethylamino)phenyl]methyl]-3-ethoxy-N,N-diethylaniline
SMILESCCOc1cc(N(CC)CC)ccc1C(OC(c1ccc(N(CC)CC)cc1)c1ccc(N(CC)CC)cc1OCC)c1ccc(N(CC)CC)cc1
InChIInChI=1S/C46H66N4O3/c1-11-47(12-2)37-25-21-35(22-26-37)45(41-31-29-39(49(15-5)16-6)33-43(41)51-19-9)53-46(36-23-27-38(28-24-36)48(13-3)14-4)42-32-30-40(50(17-7)18-8)34-44(42)52-20-10/h21-34,45-46H,11-20H2,1-10H3
InChIKeyVOKJIGVIWOYONJ-UHFFFAOYSA-N
MW723.06 g/mol
LogP10.76
Rot. Bonds22

About 4-[[[4-(diethylamino)-2-ethoxyphenyl]-[4-(diethylamino)phenyl]methoxy]-[4-(diethylamino)phenyl]methyl]-3-ethoxy-N,N-diethylaniline

4-[[[4-(diethylamino)-2-ethoxyphenyl]-[4-(diethylamino)phenyl]methoxy]-[4-(diethylamino)phenyl]methyl]-3-ethoxy-N,N-diethylaniline (PubChem CID 18998185) has the molecular formula C46H66N4O3 and a molecular weight of 723.06 g/mol. Its IUPAC name is 4-[[[4-(diethylamino)-2-ethoxyphenyl]-[4-(diethylamino)phenyl]methoxy]-[4-(diethylamino)phenyl]methyl]-3-ethoxy-N,N-diethylaniline.

Molecular Properties

Compound Name4-[[[4-(diethylamino)-2-ethoxyphenyl]-[4-(diethylamino)phenyl]methoxy]-[4-(diethylamino)phenyl]methyl]-3-ethoxy-N,N-diethylaniline
PubChem CID18998185
Molecular FormulaC46H66N4O3
Molecular Weight723.06 g/mol
Exact Mass722.51
IUPAC Name4-[[[4-(diethylamino)-2-ethoxyphenyl]-[4-(diethylamino)phenyl]methoxy]-[4-(diethylamino)phenyl]methyl]-3-ethoxy-N,N-diethylaniline
SMILESCCOc1cc(N(CC)CC)ccc1C(OC(c1ccc(N(CC)CC)cc1)c1ccc(N(CC)CC)cc1OCC)c1ccc(N(CC)CC)cc1
InChIInChI=1S/C46H66N4O3/c1-11-47(12-2)37-25-21-35(22-26-37)45(41-31-29-39(49(15-5)16-6)33-43(41)51-19-9)53-46(36-23-27-38(28-24-36)48(13-3)14-4)42-32-30-40(50(17-7)18-8)34-44(42)52-20-10/h21-34,45-46H,11-20H2,1-10H3
InChIKeyVOKJIGVIWOYONJ-UHFFFAOYSA-N
XLogP10.76
TPSA40.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.06
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-ethoxyphenyl]-[4-(diethylamino)phenyl]methoxy]-[4-(diethylamino)phenyl]methyl]-3-ethoxy-N,N-diethylaniline?
The IUPAC name of 4-[[[4-(diethylamino)-2-ethoxyphenyl]-[4-(diethylamino)phenyl]methoxy]-[4-(diethylamino)phenyl]methyl]-3-ethoxy-N,N-diethylaniline (CID 18998185) is 4-[[[4-(diethylamino)-2-ethoxyphenyl]-[4-(diethylamino)phenyl]methoxy]-[4-(diethylamino)phenyl]methyl]-3-ethoxy-N,N-diethylaniline.
What is the SMILES notation for 4-[[[4-(diethylamino)-2-ethoxyphenyl]-[4-(diethylamino)phenyl]methoxy]-[4-(diethylamino)phenyl]methyl]-3-ethoxy-N,N-diethylaniline?
The canonical SMILES for 4-[[[4-(diethylamino)-2-ethoxyphenyl]-[4-(diethylamino)phenyl]methoxy]-[4-(diethylamino)phenyl]methyl]-3-ethoxy-N,N-diethylaniline is CCOc1cc(N(CC)CC)ccc1C(OC(c1ccc(N(CC)CC)cc1)c1ccc(N(CC)CC)cc1OCC)c1ccc(N(CC)CC)cc1.
What is the InChIKey of 4-[[[4-(diethylamino)-2-ethoxyphenyl]-[4-(diethylamino)phenyl]methoxy]-[4-(diethylamino)phenyl]methyl]-3-ethoxy-N,N-diethylaniline?
The InChIKey is VOKJIGVIWOYONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H66N4O3/c1-11-47(12-2)37-25-21-35(22-26-37)45(41-31-29-39(49(15-5)16-6)33-43(41)51-19-9)53-46(36-23-27-38(28-24-36)48(13-3)14-4)42-32-30-40(50(17-7)18-8)34-44(42)52-20-10/h21-34,45-46H,11-20H2,1-10H3.
What are the key properties of 4-[[[4-(diethylamino)-2-ethoxyphenyl]-[4-(diethylamino)phenyl]methoxy]-[4-(diethylamino)phenyl]methyl]-3-ethoxy-N,N-diethylaniline?
4-[[[4-(diethylamino)-2-ethoxyphenyl]-[4-(diethylamino)phenyl]methoxy]-[4-(diethylamino)phenyl]methyl]-3-ethoxy-N,N-diethylaniline has a molecular weight of 723.06 g/mol, XLogP of 10.76, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(diethylamino)-2-ethoxyphenyl]-[4-(diethylamino)phenyl]methoxy]-[4-(diethylamino)phenyl]methyl]-3-ethoxy-N,N-diethylaniline is sourced from PubChem (CID 18998185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).