N-[1,2-bis(2,4-dimethylphenoxy)ethyl]-2-[2-[2-(2,4-dimethylanilino)-1-(2,4-dimethylphenoxy)ethoxy]-5,6-dimethyl-3-propan-2-ylphenyl]-3,4-dimethyl-6-propan-2-ylaniline

C58H72N2O4 — CID 123862254

IUPACN-[1,2-bis(2,4-dimethylphenoxy)ethyl]-2-[2-[2-(2,4-dimethylanilino)-1-(2,4-dimethylphenoxy)ethoxy]-5,6-dimethyl-3-propan-2-ylphenyl]-3,4-dimethyl-6-propan-2-ylaniline
SMILESCc1ccc(NCC(Oc2ccc(C)cc2C)Oc2c(C(C)C)cc(C)c(C)c2-c2c(C)c(C)cc(C(C)C)c2NC(COc2ccc(C)cc2C)Oc2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C58H72N2O4/c1-33(2)47-29-39(9)45(15)55(57(47)60-53(62-51-23-19-37(7)27-43(51)13)32-61-50-22-18-36(6)26-42(50)12)56-46(16)40(10)30-48(34(3)4)58(56)64-54(63-52-24-20-38(8)28-44(52)14)31-59-49-21-17-35(5)25-41(49)11/h17-30,33-34,53-54,59-60H,31-32H2,1-16H3
InChIKeyQQXGCHGDJLNBCQ-UHFFFAOYSA-N
MW861.22 g/mol
LogP15.09
Rot. Bonds17

About N-[1,2-bis(2,4-dimethylphenoxy)ethyl]-2-[2-[2-(2,4-dimethylanilino)-1-(2,4-dimethylphenoxy)ethoxy]-5,6-dimethyl-3-propan-2-ylphenyl]-3,4-dimethyl-6-propan-2-ylaniline

N-[1,2-bis(2,4-dimethylphenoxy)ethyl]-2-[2-[2-(2,4-dimethylanilino)-1-(2,4-dimethylphenoxy)ethoxy]-5,6-dimethyl-3-propan-2-ylphenyl]-3,4-dimethyl-6-propan-2-ylaniline (PubChem CID 123862254) has the molecular formula C58H72N2O4 and a molecular weight of 861.22 g/mol. Its IUPAC name is N-[1,2-bis(2,4-dimethylphenoxy)ethyl]-2-[2-[2-(2,4-dimethylanilino)-1-(2,4-dimethylphenoxy)ethoxy]-5,6-dimethyl-3-propan-2-ylphenyl]-3,4-dimethyl-6-propan-2-ylaniline.

Molecular Properties

Compound NameN-[1,2-bis(2,4-dimethylphenoxy)ethyl]-2-[2-[2-(2,4-dimethylanilino)-1-(2,4-dimethylphenoxy)ethoxy]-5,6-dimethyl-3-propan-2-ylphenyl]-3,4-dimethyl-6-propan-2-ylaniline
PubChem CID123862254
Molecular FormulaC58H72N2O4
Molecular Weight861.22 g/mol
Exact Mass860.55
IUPAC NameN-[1,2-bis(2,4-dimethylphenoxy)ethyl]-2-[2-[2-(2,4-dimethylanilino)-1-(2,4-dimethylphenoxy)ethoxy]-5,6-dimethyl-3-propan-2-ylphenyl]-3,4-dimethyl-6-propan-2-ylaniline
SMILESCc1ccc(NCC(Oc2ccc(C)cc2C)Oc2c(C(C)C)cc(C)c(C)c2-c2c(C)c(C)cc(C(C)C)c2NC(COc2ccc(C)cc2C)Oc2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C58H72N2O4/c1-33(2)47-29-39(9)45(15)55(57(47)60-53(62-51-23-19-37(7)27-43(51)13)32-61-50-22-18-36(6)26-42(50)12)56-46(16)40(10)30-48(34(3)4)58(56)64-54(63-52-24-20-38(8)28-44(52)14)31-59-49-21-17-35(5)25-41(49)11/h17-30,33-34,53-54,59-60H,31-32H2,1-16H3
InChIKeyQQXGCHGDJLNBCQ-UHFFFAOYSA-N
XLogP15.09
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.22
LogP ≤ 515.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1,2-bis(2,4-dimethylphenoxy)ethyl]-2-[2-[2-(2,4-dimethylanilino)-1-(2,4-dimethylphenoxy)ethoxy]-5,6-dimethyl-3-propan-2-ylphenyl]-3,4-dimethyl-6-propan-2-ylaniline?
The IUPAC name of N-[1,2-bis(2,4-dimethylphenoxy)ethyl]-2-[2-[2-(2,4-dimethylanilino)-1-(2,4-dimethylphenoxy)ethoxy]-5,6-dimethyl-3-propan-2-ylphenyl]-3,4-dimethyl-6-propan-2-ylaniline (CID 123862254) is N-[1,2-bis(2,4-dimethylphenoxy)ethyl]-2-[2-[2-(2,4-dimethylanilino)-1-(2,4-dimethylphenoxy)ethoxy]-5,6-dimethyl-3-propan-2-ylphenyl]-3,4-dimethyl-6-propan-2-ylaniline.
What is the SMILES notation for N-[1,2-bis(2,4-dimethylphenoxy)ethyl]-2-[2-[2-(2,4-dimethylanilino)-1-(2,4-dimethylphenoxy)ethoxy]-5,6-dimethyl-3-propan-2-ylphenyl]-3,4-dimethyl-6-propan-2-ylaniline?
The canonical SMILES for N-[1,2-bis(2,4-dimethylphenoxy)ethyl]-2-[2-[2-(2,4-dimethylanilino)-1-(2,4-dimethylphenoxy)ethoxy]-5,6-dimethyl-3-propan-2-ylphenyl]-3,4-dimethyl-6-propan-2-ylaniline is Cc1ccc(NCC(Oc2ccc(C)cc2C)Oc2c(C(C)C)cc(C)c(C)c2-c2c(C)c(C)cc(C(C)C)c2NC(COc2ccc(C)cc2C)Oc2ccc(C)cc2C)c(C)c1.
What is the InChIKey of N-[1,2-bis(2,4-dimethylphenoxy)ethyl]-2-[2-[2-(2,4-dimethylanilino)-1-(2,4-dimethylphenoxy)ethoxy]-5,6-dimethyl-3-propan-2-ylphenyl]-3,4-dimethyl-6-propan-2-ylaniline?
The InChIKey is QQXGCHGDJLNBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H72N2O4/c1-33(2)47-29-39(9)45(15)55(57(47)60-53(62-51-23-19-37(7)27-43(51)13)32-61-50-22-18-36(6)26-42(50)12)56-46(16)40(10)30-48(34(3)4)58(56)64-54(63-52-24-20-38(8)28-44(52)14)31-59-49-21-17-35(5)25-41(49)11/h17-30,33-34,53-54,59-60H,31-32H2,1-16H3.
What are the key properties of N-[1,2-bis(2,4-dimethylphenoxy)ethyl]-2-[2-[2-(2,4-dimethylanilino)-1-(2,4-dimethylphenoxy)ethoxy]-5,6-dimethyl-3-propan-2-ylphenyl]-3,4-dimethyl-6-propan-2-ylaniline?
N-[1,2-bis(2,4-dimethylphenoxy)ethyl]-2-[2-[2-(2,4-dimethylanilino)-1-(2,4-dimethylphenoxy)ethoxy]-5,6-dimethyl-3-propan-2-ylphenyl]-3,4-dimethyl-6-propan-2-ylaniline has a molecular weight of 861.22 g/mol, XLogP of 15.09, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,2-bis(2,4-dimethylphenoxy)ethyl]-2-[2-[2-(2,4-dimethylanilino)-1-(2,4-dimethylphenoxy)ethoxy]-5,6-dimethyl-3-propan-2-ylphenyl]-3,4-dimethyl-6-propan-2-ylaniline is sourced from PubChem (CID 123862254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).