4-N-[2-(4-butylphenoxy)ethyl]-1-N,1-N-dimethyl-4-N-pyridin-2-ylbenzene-1,4-diamine;N-[2-(4-butylphenoxy)ethyl]-6-methoxy-N-phenylpyridin-2-amine;N-[2-(4-butylphenoxy)ethyl]-6-methyl-N-phenylpyridin-2-amine;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid

C94H109N9O7S — CID 158126262

IUPAC4-N-[2-(4-butylphenoxy)ethyl]-1-N,1-N-dimethyl-4-N-pyridin-2-ylbenzene-1,4-diamine;N-[2-(4-butylphenoxy)ethyl]-6-methoxy-N-phenylpyridin-2-amine;N-[2-(4-butylphenoxy)ethyl]-6-methyl-N-phenylpyridin-2-amine;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid
SMILESCCCCc1ccc(OCCN(c2ccc(N(C)C)cc2)c2ccccn2)cc1.CCCCc1ccc(OCCN(c2ccccc2)c2cccc(C)n2)cc1.CCCCc1ccc(OCCN(c2ccccc2)c2cccc(OC)n2)cc1.O=C(O)CCCc1ccc(OCCN(c2ccccc2)c2nccs2)cc1
InChIInChI=1S/C25H31N3O.C24H28N2O2.C24H28N2O.C21H22N2O3S/c1-4-5-8-21-10-16-24(17-11-21)29-20-19-28(25-9-6-7-18-26-25)23-14-12-22(13-15-23)27(2)3;1-3-4-9-20-14-16-22(17-15-20)28-19-18-26(21-10-6-5-7-11-21)23-12-8-13-24(25-23)27-2;1-3-4-10-21-14-16-23(17-15-21)27-19-18-26(22-11-6-5-7-12-22)24-13-8-9-20(2)25-24;24-20(25)8-4-5-17-9-11-19(12-10-17)26-15-14-23(21-22-13-16-27-21)18-6-2-1-3-7-18/h6-7,9-18H,4-5,8,19-20H2,1-3H3;5-8,10-17H,3-4,9,18-19H2,1-2H3;5-9,11-17H,3-4,10,18-19H2,1-2H3;1-3,6-7,9-13,16H,4-5,8,14-15H2,(H,24,25)
InChIKeyFSFDJVLXCAWHSH-UHFFFAOYSA-N
MW1509.03 g/mol
LogP22.07
Rot. Bonds39

About 4-N-[2-(4-butylphenoxy)ethyl]-1-N,1-N-dimethyl-4-N-pyridin-2-ylbenzene-1,4-diamine;N-[2-(4-butylphenoxy)ethyl]-6-methoxy-N-phenylpyridin-2-amine;N-[2-(4-butylphenoxy)ethyl]-6-methyl-N-phenylpyridin-2-amine;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid

4-N-[2-(4-butylphenoxy)ethyl]-1-N,1-N-dimethyl-4-N-pyridin-2-ylbenzene-1,4-diamine;N-[2-(4-butylphenoxy)ethyl]-6-methoxy-N-phenylpyridin-2-amine;N-[2-(4-butylphenoxy)ethyl]-6-methyl-N-phenylpyridin-2-amine;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid (PubChem CID 158126262) has the molecular formula C94H109N9O7S and a molecular weight of 1509.03 g/mol. Its IUPAC name is 4-N-[2-(4-butylphenoxy)ethyl]-1-N,1-N-dimethyl-4-N-pyridin-2-ylbenzene-1,4-diamine;N-[2-(4-butylphenoxy)ethyl]-6-methoxy-N-phenylpyridin-2-amine;N-[2-(4-butylphenoxy)ethyl]-6-methyl-N-phenylpyridin-2-amine;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name4-N-[2-(4-butylphenoxy)ethyl]-1-N,1-N-dimethyl-4-N-pyridin-2-ylbenzene-1,4-diamine;N-[2-(4-butylphenoxy)ethyl]-6-methoxy-N-phenylpyridin-2-amine;N-[2-(4-butylphenoxy)ethyl]-6-methyl-N-phenylpyridin-2-amine;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid
PubChem CID158126262
Molecular FormulaC94H109N9O7S
Molecular Weight1509.03 g/mol
Exact Mass1507.82
IUPAC Name4-N-[2-(4-butylphenoxy)ethyl]-1-N,1-N-dimethyl-4-N-pyridin-2-ylbenzene-1,4-diamine;N-[2-(4-butylphenoxy)ethyl]-6-methoxy-N-phenylpyridin-2-amine;N-[2-(4-butylphenoxy)ethyl]-6-methyl-N-phenylpyridin-2-amine;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid
SMILESCCCCc1ccc(OCCN(c2ccc(N(C)C)cc2)c2ccccn2)cc1.CCCCc1ccc(OCCN(c2ccccc2)c2cccc(C)n2)cc1.CCCCc1ccc(OCCN(c2ccccc2)c2cccc(OC)n2)cc1.O=C(O)CCCc1ccc(OCCN(c2ccccc2)c2nccs2)cc1
InChIInChI=1S/C25H31N3O.C24H28N2O2.C24H28N2O.C21H22N2O3S/c1-4-5-8-21-10-16-24(17-11-21)29-20-19-28(25-9-6-7-18-26-25)23-14-12-22(13-15-23)27(2)3;1-3-4-9-20-14-16-22(17-15-20)28-19-18-26(21-10-6-5-7-11-21)23-12-8-13-24(25-23)27-2;1-3-4-10-21-14-16-23(17-15-21)27-19-18-26(22-11-6-5-7-12-22)24-13-8-9-20(2)25-24;24-20(25)8-4-5-17-9-11-19(12-10-17)26-15-14-23(21-22-13-16-27-21)18-6-2-1-3-7-18/h6-7,9-18H,4-5,8,19-20H2,1-3H3;5-8,10-17H,3-4,9,18-19H2,1-2H3;5-9,11-17H,3-4,10,18-19H2,1-2H3;1-3,6-7,9-13,16H,4-5,8,14-15H2,(H,24,25)
InChIKeyFSFDJVLXCAWHSH-UHFFFAOYSA-N
XLogP22.07
TPSA151.21 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds39
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001509.03
LogP ≤ 522.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-N-[2-(4-butylphenoxy)ethyl]-1-N,1-N-dimethyl-4-N-pyridin-2-ylbenzene-1,4-diamine;N-[2-(4-butylphenoxy)ethyl]-6-methoxy-N-phenylpyridin-2-amine;N-[2-(4-butylphenoxy)ethyl]-6-methyl-N-phenylpyridin-2-amine;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid with MolForge

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Related Compounds

4-[4-[2-[N-(1,3-benzothiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid;4-[4-[2-(N-(4-chloro-2-pyridinyl)anilino)ethoxy]phenyl]butanoic acid;4-[4-[2-(N-(6-methoxy-2-pyridinyl)anilino)ethoxy]phenyl]butanoic acid;4-[4-[2-(N-(4-methyl-2-pyridinyl)anilino)ethoxy]phenyl]butanoic acid;4-[4-[2-(N-(6-methyl-2-pyridinyl)anilino)ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyridin-3-ylanilino)ethoxy]phenyl]butanoic acid
CID 159748177
4-[4-[2-[butyl(pyridin-2-yl)amino]ethoxy]phenyl]butanoic acid
CID 25109388
4-[4-[2-(N-phenylanilino)ethoxy]phenyl]butanoic acid
CID 25109446
3-[2-(4-methylphenoxy)ethyl-(1,3-thiazol-2-yl)amino]propanoic acid
CID 95508415
3-butoxy-N-[(4-methoxyphenyl)methyl]-N-pyridin-2-ylbenzamide
CID 35181360
2-pyridin-2-yloxyethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 170312640
N-[[4-(dimethylamino)phenyl]methyl]-4-methoxy-N-pyridin-2-ylbenzamide
CID 35573662
N,N-dimethyl-4-(3-phenoxypropyl)aniline
CID 91358469
3-(4-butylphenoxy)-1-phenylpropan-1-one
CID 116692186
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
N'-(4-methoxyphenyl)-N'-pyridin-2-ylpropane-1,3-diamine
CID 43319000
N'-(4-methoxyphenyl)-N'-(6-methoxy-2-pyridinyl)propane-1,3-diamine
CID 63590194

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(4-butylphenoxy)ethyl]-1-N,1-N-dimethyl-4-N-pyridin-2-ylbenzene-1,4-diamine;N-[2-(4-butylphenoxy)ethyl]-6-methoxy-N-phenylpyridin-2-amine;N-[2-(4-butylphenoxy)ethyl]-6-methyl-N-phenylpyridin-2-amine;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid?
The IUPAC name of 4-N-[2-(4-butylphenoxy)ethyl]-1-N,1-N-dimethyl-4-N-pyridin-2-ylbenzene-1,4-diamine;N-[2-(4-butylphenoxy)ethyl]-6-methoxy-N-phenylpyridin-2-amine;N-[2-(4-butylphenoxy)ethyl]-6-methyl-N-phenylpyridin-2-amine;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid (CID 158126262) is 4-N-[2-(4-butylphenoxy)ethyl]-1-N,1-N-dimethyl-4-N-pyridin-2-ylbenzene-1,4-diamine;N-[2-(4-butylphenoxy)ethyl]-6-methoxy-N-phenylpyridin-2-amine;N-[2-(4-butylphenoxy)ethyl]-6-methyl-N-phenylpyridin-2-amine;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid.
What is the SMILES notation for 4-N-[2-(4-butylphenoxy)ethyl]-1-N,1-N-dimethyl-4-N-pyridin-2-ylbenzene-1,4-diamine;N-[2-(4-butylphenoxy)ethyl]-6-methoxy-N-phenylpyridin-2-amine;N-[2-(4-butylphenoxy)ethyl]-6-methyl-N-phenylpyridin-2-amine;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid?
The canonical SMILES for 4-N-[2-(4-butylphenoxy)ethyl]-1-N,1-N-dimethyl-4-N-pyridin-2-ylbenzene-1,4-diamine;N-[2-(4-butylphenoxy)ethyl]-6-methoxy-N-phenylpyridin-2-amine;N-[2-(4-butylphenoxy)ethyl]-6-methyl-N-phenylpyridin-2-amine;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid is CCCCc1ccc(OCCN(c2ccc(N(C)C)cc2)c2ccccn2)cc1.CCCCc1ccc(OCCN(c2ccccc2)c2cccc(C)n2)cc1.CCCCc1ccc(OCCN(c2ccccc2)c2cccc(OC)n2)cc1.O=C(O)CCCc1ccc(OCCN(c2ccccc2)c2nccs2)cc1.
What is the InChIKey of 4-N-[2-(4-butylphenoxy)ethyl]-1-N,1-N-dimethyl-4-N-pyridin-2-ylbenzene-1,4-diamine;N-[2-(4-butylphenoxy)ethyl]-6-methoxy-N-phenylpyridin-2-amine;N-[2-(4-butylphenoxy)ethyl]-6-methyl-N-phenylpyridin-2-amine;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid?
The InChIKey is FSFDJVLXCAWHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O.C24H28N2O2.C24H28N2O.C21H22N2O3S/c1-4-5-8-21-10-16-24(17-11-21)29-20-19-28(25-9-6-7-18-26-25)23-14-12-22(13-15-23)27(2)3;1-3-4-9-20-14-16-22(17-15-20)28-19-18-26(21-10-6-5-7-11-21)23-12-8-13-24(25-23)27-2;1-3-4-10-21-14-16-23(17-15-21)27-19-18-26(22-11-6-5-7-12-22)24-13-8-9-20(2)25-24;24-20(25)8-4-5-17-9-11-19(12-10-17)26-15-14-23(21-22-13-16-27-21)18-6-2-1-3-7-18/h6-7,9-18H,4-5,8,19-20H2,1-3H3;5-8,10-17H,3-4,9,18-19H2,1-2H3;5-9,11-17H,3-4,10,18-19H2,1-2H3;1-3,6-7,9-13,16H,4-5,8,14-15H2,(H,24,25).
What are the key properties of 4-N-[2-(4-butylphenoxy)ethyl]-1-N,1-N-dimethyl-4-N-pyridin-2-ylbenzene-1,4-diamine;N-[2-(4-butylphenoxy)ethyl]-6-methoxy-N-phenylpyridin-2-amine;N-[2-(4-butylphenoxy)ethyl]-6-methyl-N-phenylpyridin-2-amine;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid?
4-N-[2-(4-butylphenoxy)ethyl]-1-N,1-N-dimethyl-4-N-pyridin-2-ylbenzene-1,4-diamine;N-[2-(4-butylphenoxy)ethyl]-6-methoxy-N-phenylpyridin-2-amine;N-[2-(4-butylphenoxy)ethyl]-6-methyl-N-phenylpyridin-2-amine;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid has a molecular weight of 1509.03 g/mol, XLogP of 22.07, 39 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(4-butylphenoxy)ethyl]-1-N,1-N-dimethyl-4-N-pyridin-2-ylbenzene-1,4-diamine;N-[2-(4-butylphenoxy)ethyl]-6-methoxy-N-phenylpyridin-2-amine;N-[2-(4-butylphenoxy)ethyl]-6-methyl-N-phenylpyridin-2-amine;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid is sourced from PubChem (CID 158126262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).