N-[4-[4-(N-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenyl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-(4-propylphenyl)aniline

C53H52N2O2 — CID 143613681

IUPACN-[4-[4-(N-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenyl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-(4-propylphenyl)aniline
SMILESCCCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(-c5ccc(OCC6(CC)COC6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C53H52N2O2/c1-5-7-41-12-26-48(27-13-41)54(46-22-8-39(3)9-23-46)49-28-14-42(15-29-49)43-16-30-50(31-17-43)55(47-24-10-40(4)11-25-47)51-32-18-44(19-33-51)45-20-34-52(35-21-45)57-38-53(6-2)36-56-37-53/h8-35H,5-7,36-38H2,1-4H3
InChIKeyTWEIUAGEJHQEBC-UHFFFAOYSA-N
MW749.01 g/mol
LogP14.33
Rot. Bonds14

About N-[4-[4-(N-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenyl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-(4-propylphenyl)aniline

N-[4-[4-(N-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenyl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-(4-propylphenyl)aniline (PubChem CID 143613681) has the molecular formula C53H52N2O2 and a molecular weight of 749.01 g/mol. Its IUPAC name is N-[4-[4-(N-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenyl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-(4-propylphenyl)aniline.

Molecular Properties

Compound NameN-[4-[4-(N-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenyl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-(4-propylphenyl)aniline
PubChem CID143613681
Molecular FormulaC53H52N2O2
Molecular Weight749.01 g/mol
Exact Mass748.40
IUPAC NameN-[4-[4-(N-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenyl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-(4-propylphenyl)aniline
SMILESCCCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(-c5ccc(OCC6(CC)COC6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C53H52N2O2/c1-5-7-41-12-26-48(27-13-41)54(46-22-8-39(3)9-23-46)49-28-14-42(15-29-49)43-16-30-50(31-17-43)55(47-24-10-40(4)11-25-47)51-32-18-44(19-33-51)45-20-34-52(35-21-45)57-38-53(6-2)36-56-37-53/h8-35H,5-7,36-38H2,1-4H3
InChIKeyTWEIUAGEJHQEBC-UHFFFAOYSA-N
XLogP14.33
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.01
LogP ≤ 514.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(N-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenyl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-(4-propylphenyl)aniline?
The IUPAC name of N-[4-[4-(N-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenyl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-(4-propylphenyl)aniline (CID 143613681) is N-[4-[4-(N-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenyl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-(4-propylphenyl)aniline.
What is the SMILES notation for N-[4-[4-(N-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenyl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-(4-propylphenyl)aniline?
The canonical SMILES for N-[4-[4-(N-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenyl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-(4-propylphenyl)aniline is CCCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(-c5ccc(OCC6(CC)COC6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of N-[4-[4-(N-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenyl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-(4-propylphenyl)aniline?
The InChIKey is TWEIUAGEJHQEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H52N2O2/c1-5-7-41-12-26-48(27-13-41)54(46-22-8-39(3)9-23-46)49-28-14-42(15-29-49)43-16-30-50(31-17-43)55(47-24-10-40(4)11-25-47)51-32-18-44(19-33-51)45-20-34-52(35-21-45)57-38-53(6-2)36-56-37-53/h8-35H,5-7,36-38H2,1-4H3.
What are the key properties of N-[4-[4-(N-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenyl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-(4-propylphenyl)aniline?
N-[4-[4-(N-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenyl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-(4-propylphenyl)aniline has a molecular weight of 749.01 g/mol, XLogP of 14.33, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(N-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenyl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-(4-propylphenyl)aniline is sourced from PubChem (CID 143613681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).