4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid

C25H34N4O4S — CID 172775730

IUPAC4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid
SMILESCCc1ccc(NCC(C)C)cc1.O=S(=O)(O)c1ccc2c(c1)C(O)CCN2Cc1cn[nH]c1
InChIInChI=1S/C13H15N3O4S.C12H19N/c17-13-3-4-16(8-9-6-14-15-7-9)12-2-1-10(5-11(12)13)21(18,19)20;1-4-11-5-7-12(8-6-11)13-9-10(2)3/h1-2,5-7,13,17H,3-4,8H2,(H,14,15)(H,18,19,20);5-8,10,13H,4,9H2,1-3H3
InChIKeyNOJYWIYOEPIVLF-UHFFFAOYSA-N
MW486.64 g/mol
LogP4.42
Rot. Bonds7

About 4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid

4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid (PubChem CID 172775730) has the molecular formula C25H34N4O4S and a molecular weight of 486.64 g/mol. Its IUPAC name is 4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid.

Molecular Properties

Compound Name4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid
PubChem CID172775730
Molecular FormulaC25H34N4O4S
Molecular Weight486.64 g/mol
Exact Mass486.23
IUPAC Name4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid
SMILESCCc1ccc(NCC(C)C)cc1.O=S(=O)(O)c1ccc2c(c1)C(O)CCN2Cc1cn[nH]c1
InChIInChI=1S/C13H15N3O4S.C12H19N/c17-13-3-4-16(8-9-6-14-15-7-9)12-2-1-10(5-11(12)13)21(18,19)20;1-4-11-5-7-12(8-6-11)13-9-10(2)3/h1-2,5-7,13,17H,3-4,8H2,(H,14,15)(H,18,19,20);5-8,10,13H,4,9H2,1-3H3
InChIKeyNOJYWIYOEPIVLF-UHFFFAOYSA-N
XLogP4.42
TPSA118.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(pyrimidin-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid
CID 172778906
4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(2-oxaspiro[3.3]heptan-6-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid
CID 172753131
N-(4-ethylphenyl)-4-hydroxy-1-[(3-hydroxycyclobutyl)methyl]-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 121420902
4-[[6-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidine-1-carboxylic acid
CID 135328878
N-(4-ethylphenyl)-4-hydroxy-1-[(3-methyloxetan-3-yl)methyl]-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 121420910
1-[(4-cyanocyclohexyl)methyl]-N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 121420911
4-ethyl-N-(2-methylpropyl)aniline;3-(morpholin-4-ylmethyl)-1-(oxan-2-yl)indazole-6-sulfonic acid
CID 172776176
N-(2-methylpropyl)-4-piperidin-1-ylsulfonylaniline
CID 735445
4-(ethylamino)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 55042991
4-ethylsulfonyl-N-(2-methylpropyl)aniline
CID 43453340
1-(4-ethylphenyl)sulfonyl-8-methyl-3,4-dihydro-2H-quinolin-4-ol
CID 110637024
N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide
CID 142380397

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid?
The IUPAC name of 4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid (CID 172775730) is 4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid.
What is the SMILES notation for 4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid?
The canonical SMILES for 4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid is CCc1ccc(NCC(C)C)cc1.O=S(=O)(O)c1ccc2c(c1)C(O)CCN2Cc1cn[nH]c1.
What is the InChIKey of 4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid?
The InChIKey is NOJYWIYOEPIVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S.C12H19N/c17-13-3-4-16(8-9-6-14-15-7-9)12-2-1-10(5-11(12)13)21(18,19)20;1-4-11-5-7-12(8-6-11)13-9-10(2)3/h1-2,5-7,13,17H,3-4,8H2,(H,14,15)(H,18,19,20);5-8,10,13H,4,9H2,1-3H3.
What are the key properties of 4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid?
4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid has a molecular weight of 486.64 g/mol, XLogP of 4.42, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid is sourced from PubChem (CID 172775730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).