4-[5-[4-(diethylamino)-2-methylphenyl]-2,3,4-trimethoxy-6-methylphenyl]-N,N-diethyl-3-methylaniline

C32H44N2O3 — CID 87854299

IUPAC4-[5-[4-(diethylamino)-2-methylphenyl]-2,3,4-trimethoxy-6-methylphenyl]-N,N-diethyl-3-methylaniline
SMILESCCN(CC)c1ccc(-c2c(C)c(-c3ccc(N(CC)CC)cc3C)c(OC)c(OC)c2OC)c(C)c1
InChIInChI=1S/C32H44N2O3/c1-11-33(12-2)24-15-17-26(21(5)19-24)28-23(7)29(31(36-9)32(37-10)30(28)35-8)27-18-16-25(20-22(27)6)34(13-3)14-4/h15-20H,11-14H2,1-10H3
InChIKeyRAOHTWCYUASGJT-UHFFFAOYSA-N
MW504.72 g/mol
LogP7.66
Rot. Bonds11

About 4-[5-[4-(diethylamino)-2-methylphenyl]-2,3,4-trimethoxy-6-methylphenyl]-N,N-diethyl-3-methylaniline

4-[5-[4-(diethylamino)-2-methylphenyl]-2,3,4-trimethoxy-6-methylphenyl]-N,N-diethyl-3-methylaniline (PubChem CID 87854299) has the molecular formula C32H44N2O3 and a molecular weight of 504.72 g/mol. Its IUPAC name is 4-[5-[4-(diethylamino)-2-methylphenyl]-2,3,4-trimethoxy-6-methylphenyl]-N,N-diethyl-3-methylaniline.

Molecular Properties

Compound Name4-[5-[4-(diethylamino)-2-methylphenyl]-2,3,4-trimethoxy-6-methylphenyl]-N,N-diethyl-3-methylaniline
PubChem CID87854299
Molecular FormulaC32H44N2O3
Molecular Weight504.72 g/mol
Exact Mass504.34
IUPAC Name4-[5-[4-(diethylamino)-2-methylphenyl]-2,3,4-trimethoxy-6-methylphenyl]-N,N-diethyl-3-methylaniline
SMILESCCN(CC)c1ccc(-c2c(C)c(-c3ccc(N(CC)CC)cc3C)c(OC)c(OC)c2OC)c(C)c1
InChIInChI=1S/C32H44N2O3/c1-11-33(12-2)24-15-17-26(21(5)19-24)28-23(7)29(31(36-9)32(37-10)30(28)35-8)27-18-16-25(20-22(27)6)34(13-3)14-4/h15-20H,11-14H2,1-10H3
InChIKeyRAOHTWCYUASGJT-UHFFFAOYSA-N
XLogP7.66
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.72
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(diethylamino)-2-methylphenyl]-2,3,4-trimethoxy-6-methylphenyl]-N,N-diethyl-3-methylaniline?
The IUPAC name of 4-[5-[4-(diethylamino)-2-methylphenyl]-2,3,4-trimethoxy-6-methylphenyl]-N,N-diethyl-3-methylaniline (CID 87854299) is 4-[5-[4-(diethylamino)-2-methylphenyl]-2,3,4-trimethoxy-6-methylphenyl]-N,N-diethyl-3-methylaniline.
What is the SMILES notation for 4-[5-[4-(diethylamino)-2-methylphenyl]-2,3,4-trimethoxy-6-methylphenyl]-N,N-diethyl-3-methylaniline?
The canonical SMILES for 4-[5-[4-(diethylamino)-2-methylphenyl]-2,3,4-trimethoxy-6-methylphenyl]-N,N-diethyl-3-methylaniline is CCN(CC)c1ccc(-c2c(C)c(-c3ccc(N(CC)CC)cc3C)c(OC)c(OC)c2OC)c(C)c1.
What is the InChIKey of 4-[5-[4-(diethylamino)-2-methylphenyl]-2,3,4-trimethoxy-6-methylphenyl]-N,N-diethyl-3-methylaniline?
The InChIKey is RAOHTWCYUASGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O3/c1-11-33(12-2)24-15-17-26(21(5)19-24)28-23(7)29(31(36-9)32(37-10)30(28)35-8)27-18-16-25(20-22(27)6)34(13-3)14-4/h15-20H,11-14H2,1-10H3.
What are the key properties of 4-[5-[4-(diethylamino)-2-methylphenyl]-2,3,4-trimethoxy-6-methylphenyl]-N,N-diethyl-3-methylaniline?
4-[5-[4-(diethylamino)-2-methylphenyl]-2,3,4-trimethoxy-6-methylphenyl]-N,N-diethyl-3-methylaniline has a molecular weight of 504.72 g/mol, XLogP of 7.66, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(diethylamino)-2-methylphenyl]-2,3,4-trimethoxy-6-methylphenyl]-N,N-diethyl-3-methylaniline is sourced from PubChem (CID 87854299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).