N-[4-[4-[N-[4-(ethoxymethyl)phenyl]-4-(methoxymethyl)anilino]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline

C45H46N2O2 — CID 70846302

IUPACN-[4-[4-[N-[4-(ethoxymethyl)phenyl]-4-(methoxymethyl)anilino]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline
SMILESCCOCc1ccc(N(c2ccc(COC)cc2)c2ccc(-c3ccc(N(c4ccc(CC)cc4)c4ccc(CC)cc4)cc3)cc2)cc1
InChIInChI=1S/C45H46N2O2/c1-5-34-8-20-40(21-9-34)46(41-22-10-35(6-2)11-23-41)44-28-16-38(17-29-44)39-18-30-45(31-19-39)47(42-24-12-36(13-25-42)32-48-4)43-26-14-37(15-27-43)33-49-7-3/h8-31H,5-7,32-33H2,1-4H3
InChIKeyYCAXQXSDPSFZPB-UHFFFAOYSA-N
MW646.88 g/mol
LogP12.10
Rot. Bonds14

About N-[4-[4-[N-[4-(ethoxymethyl)phenyl]-4-(methoxymethyl)anilino]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline

N-[4-[4-[N-[4-(ethoxymethyl)phenyl]-4-(methoxymethyl)anilino]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline (PubChem CID 70846302) has the molecular formula C45H46N2O2 and a molecular weight of 646.88 g/mol. Its IUPAC name is N-[4-[4-[N-[4-(ethoxymethyl)phenyl]-4-(methoxymethyl)anilino]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline.

Molecular Properties

Compound NameN-[4-[4-[N-[4-(ethoxymethyl)phenyl]-4-(methoxymethyl)anilino]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline
PubChem CID70846302
Molecular FormulaC45H46N2O2
Molecular Weight646.88 g/mol
Exact Mass646.36
IUPAC NameN-[4-[4-[N-[4-(ethoxymethyl)phenyl]-4-(methoxymethyl)anilino]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline
SMILESCCOCc1ccc(N(c2ccc(COC)cc2)c2ccc(-c3ccc(N(c4ccc(CC)cc4)c4ccc(CC)cc4)cc3)cc2)cc1
InChIInChI=1S/C45H46N2O2/c1-5-34-8-20-40(21-9-34)46(41-22-10-35(6-2)11-23-41)44-28-16-38(17-29-44)39-18-30-45(31-19-39)47(42-24-12-36(13-25-42)32-48-4)43-26-14-37(15-27-43)33-49-7-3/h8-31H,5-7,32-33H2,1-4H3
InChIKeyYCAXQXSDPSFZPB-UHFFFAOYSA-N
XLogP12.10
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.88
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-N-(4-ethylphenyl)-N-[4-[4-[4-(methoxymethyl)-N-[4-(methoxymethyl)phenyl]anilino]phenyl]phenyl]aniline
CID 59479623
4-(methoxymethyl)-N-[4-[4-[4-(methoxymethyl)-N-(4-phenylphenyl)anilino]phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 58607563
N-[4-[4-[42,51-bis[4-[[4-[4-(methoxymethyl)-N-[4-[4-[4-(methoxymethyl)-N-[4-(methoxymethyl)phenyl]anilino]phenyl]phenyl]anilino]phenyl]methoxymethyl]phenyl]-30-[4-[4-[4-(methoxymethyl)-N-[4-(methoxymethyl)phenyl]anilino]phenyl]phenyl]-9,18-bis[4-(methoxymethyl)phenyl]-3,24,36,57-tetraoxa-9,18,30,42,51,63-hexazatridecacyclo[62.2.2.25,8.210,13.214,17.219,22.226,29.231,34.238,41.243,46.247,50.252,55.259,62]nonaconta-1(67),5,7,10,12,14,16,19,21,26,28,31,33,38(78),39,41(77),43(76),44,46(75),47(74),48,50(73),52(72),53,55(71),59(70),60,62(69),64(68),65,79,81,83,85,87,89-hexatriacontaen-63-yl]phenyl]phenyl]-4-(methoxymethyl)-N-[4-(methoxymethyl)phenyl]aniline
CID 171418983
1-N,1-N,4-N,4-N-tetrakis(4-ethylphenyl)benzene-1,4-diamine
CID 58862530
4-ethyl-N-[4-[4-[4-(4-ethyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 121323857
1-(methoxymethyl)-4-[[4-(methoxymethyl)phenyl]methoxymethyl]benzene
CID 21396720
[4-(4-ethyl-N-[4-[4-(4-ethyl-N-[4-(hydroxymethyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]methanol
CID 18935095
[4-[4-(ethoxymethyl)phenyl]phenyl]methanol
CID 123162407
1-(ethoxymethyl)-4-methylbenzene
CID 12727419
N,N-bis[4-(4-tert-butylphenyl)phenyl]-4-(4-ethylphenyl)aniline
CID 59863422
1-(methoxymethyl)-4-[[4-(methoxymethyl)phenyl]methoxymethyl]benzene;hydrochloride
CID 67583384
1-ethyl-4-[4-(methoxymethyl)phenoxy]benzene
CID 170064957

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[N-[4-(ethoxymethyl)phenyl]-4-(methoxymethyl)anilino]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline?
The IUPAC name of N-[4-[4-[N-[4-(ethoxymethyl)phenyl]-4-(methoxymethyl)anilino]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline (CID 70846302) is N-[4-[4-[N-[4-(ethoxymethyl)phenyl]-4-(methoxymethyl)anilino]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline.
What is the SMILES notation for N-[4-[4-[N-[4-(ethoxymethyl)phenyl]-4-(methoxymethyl)anilino]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline?
The canonical SMILES for N-[4-[4-[N-[4-(ethoxymethyl)phenyl]-4-(methoxymethyl)anilino]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline is CCOCc1ccc(N(c2ccc(COC)cc2)c2ccc(-c3ccc(N(c4ccc(CC)cc4)c4ccc(CC)cc4)cc3)cc2)cc1.
What is the InChIKey of N-[4-[4-[N-[4-(ethoxymethyl)phenyl]-4-(methoxymethyl)anilino]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline?
The InChIKey is YCAXQXSDPSFZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N2O2/c1-5-34-8-20-40(21-9-34)46(41-22-10-35(6-2)11-23-41)44-28-16-38(17-29-44)39-18-30-45(31-19-39)47(42-24-12-36(13-25-42)32-48-4)43-26-14-37(15-27-43)33-49-7-3/h8-31H,5-7,32-33H2,1-4H3.
What are the key properties of N-[4-[4-[N-[4-(ethoxymethyl)phenyl]-4-(methoxymethyl)anilino]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline?
N-[4-[4-[N-[4-(ethoxymethyl)phenyl]-4-(methoxymethyl)anilino]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline has a molecular weight of 646.88 g/mol, XLogP of 12.10, 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-(ethoxymethyl)phenyl]-4-(methoxymethyl)anilino]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline is sourced from PubChem (CID 70846302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).