4-N-(4-butylsulfanyl-3-methylphenyl)-6-N,6-N-dimethyl-7-(oxolan-3-ylmethoxy)quinoline-4,6-diamine;ethane

C29H41N3O2S — CID 178094222

IUPAC4-N-(4-butylsulfanyl-3-methylphenyl)-6-N,6-N-dimethyl-7-(oxolan-3-ylmethoxy)quinoline-4,6-diamine;ethane
SMILESCC.CCCCSc1ccc(Nc2ccnc3cc(OCC4CCOC4)c(N(C)C)cc23)cc1C
InChIInChI=1S/C27H35N3O2S.C2H6/c1-5-6-13-33-27-8-7-21(14-19(27)2)29-23-9-11-28-24-16-26(25(30(3)4)15-22(23)24)32-18-20-10-12-31-17-20;1-2/h7-9,11,14-16,20H,5-6,10,12-13,17-18H2,1-4H3,(H,28,29);1-2H3
InChIKeyHJUQYFWXHZCJHX-UHFFFAOYSA-N
MW495.73 g/mol
LogP7.69
Rot. Bonds10

About 4-N-(4-butylsulfanyl-3-methylphenyl)-6-N,6-N-dimethyl-7-(oxolan-3-ylmethoxy)quinoline-4,6-diamine;ethane

4-N-(4-butylsulfanyl-3-methylphenyl)-6-N,6-N-dimethyl-7-(oxolan-3-ylmethoxy)quinoline-4,6-diamine;ethane (PubChem CID 178094222) has the molecular formula C29H41N3O2S and a molecular weight of 495.73 g/mol. Its IUPAC name is 4-N-(4-butylsulfanyl-3-methylphenyl)-6-N,6-N-dimethyl-7-(oxolan-3-ylmethoxy)quinoline-4,6-diamine;ethane.

Molecular Properties

Compound Name4-N-(4-butylsulfanyl-3-methylphenyl)-6-N,6-N-dimethyl-7-(oxolan-3-ylmethoxy)quinoline-4,6-diamine;ethane
PubChem CID178094222
Molecular FormulaC29H41N3O2S
Molecular Weight495.73 g/mol
Exact Mass495.29
IUPAC Name4-N-(4-butylsulfanyl-3-methylphenyl)-6-N,6-N-dimethyl-7-(oxolan-3-ylmethoxy)quinoline-4,6-diamine;ethane
SMILESCC.CCCCSc1ccc(Nc2ccnc3cc(OCC4CCOC4)c(N(C)C)cc23)cc1C
InChIInChI=1S/C27H35N3O2S.C2H6/c1-5-6-13-33-27-8-7-21(14-19(27)2)29-23-9-11-28-24-16-26(25(30(3)4)15-22(23)24)32-18-20-10-12-31-17-20;1-2/h7-9,11,14-16,20H,5-6,10,12-13,17-18H2,1-4H3,(H,28,29);1-2H3
InChIKeyHJUQYFWXHZCJHX-UHFFFAOYSA-N
XLogP7.69
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.73
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-N-(4-butylsulfanyl-3-methylphenyl)-6-N,6-N-dimethyl-7-(oxolan-3-ylmethoxy)quinoline-4,6-diamine;ethane with MolForge

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Related Compounds

4-N-[4-[(E)-but-1-enyl]sulfanyl-3-methylphenyl]-6-N,6-N-dimethyl-7-(oxolan-3-ylmethoxy)quinoline-4,6-diamine;ethane
CID 178094181
6,7-diethoxy-N-(4-fluorophenyl)quinolin-4-amine
CID 50877941
[1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]carbamic acid
CID 146586192
3-[(2-fluoro-5-methylphenoxy)methyl]oxolane
CID 64853732
2-bromo-1-[4-(4-fluoro-3-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]ethanone
CID 121464009
6-bromo-N-[3-chloro-4-(oxolan-3-ylmethoxy)phenyl]quinazolin-4-amine
CID 166539469
4-methyl-3-(oxolan-3-ylmethoxy)benzoic acid
CID 61379995
4-(3-hydroxy-4-methylanilino)-7-(2-methoxyethoxy)quinoline-6-carbonitrile
CID 22646538
N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl(oxolan-3-ylmethyl)amino]but-2-enamide
CID 68659668
N-[1-[4-bromo-2-(oxolan-3-ylmethoxy)phenyl]ethyl]propan-1-amine
CID 82976457
2-methyl-4-(oxolan-3-ylmethoxy)aniline
CID 61313415
7-chloro-N-[3-(diethylaminomethyl)-4-methylphenyl]quinolin-4-amine
CID 24774700

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-butylsulfanyl-3-methylphenyl)-6-N,6-N-dimethyl-7-(oxolan-3-ylmethoxy)quinoline-4,6-diamine;ethane?
The IUPAC name of 4-N-(4-butylsulfanyl-3-methylphenyl)-6-N,6-N-dimethyl-7-(oxolan-3-ylmethoxy)quinoline-4,6-diamine;ethane (CID 178094222) is 4-N-(4-butylsulfanyl-3-methylphenyl)-6-N,6-N-dimethyl-7-(oxolan-3-ylmethoxy)quinoline-4,6-diamine;ethane.
What is the SMILES notation for 4-N-(4-butylsulfanyl-3-methylphenyl)-6-N,6-N-dimethyl-7-(oxolan-3-ylmethoxy)quinoline-4,6-diamine;ethane?
The canonical SMILES for 4-N-(4-butylsulfanyl-3-methylphenyl)-6-N,6-N-dimethyl-7-(oxolan-3-ylmethoxy)quinoline-4,6-diamine;ethane is CC.CCCCSc1ccc(Nc2ccnc3cc(OCC4CCOC4)c(N(C)C)cc23)cc1C.
What is the InChIKey of 4-N-(4-butylsulfanyl-3-methylphenyl)-6-N,6-N-dimethyl-7-(oxolan-3-ylmethoxy)quinoline-4,6-diamine;ethane?
The InChIKey is HJUQYFWXHZCJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2S.C2H6/c1-5-6-13-33-27-8-7-21(14-19(27)2)29-23-9-11-28-24-16-26(25(30(3)4)15-22(23)24)32-18-20-10-12-31-17-20;1-2/h7-9,11,14-16,20H,5-6,10,12-13,17-18H2,1-4H3,(H,28,29);1-2H3.
What are the key properties of 4-N-(4-butylsulfanyl-3-methylphenyl)-6-N,6-N-dimethyl-7-(oxolan-3-ylmethoxy)quinoline-4,6-diamine;ethane?
4-N-(4-butylsulfanyl-3-methylphenyl)-6-N,6-N-dimethyl-7-(oxolan-3-ylmethoxy)quinoline-4,6-diamine;ethane has a molecular weight of 495.73 g/mol, XLogP of 7.69, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-butylsulfanyl-3-methylphenyl)-6-N,6-N-dimethyl-7-(oxolan-3-ylmethoxy)quinoline-4,6-diamine;ethane is sourced from PubChem (CID 178094222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).