3-(2-ethoxyethylideneamino)-4-N-methyl-7-[3-(methylsulfanylamino)propoxy]quinoline-2,4-diamine

C18H27N5O2S — CID 143197845

IUPAC3-(2-ethoxyethylideneamino)-4-N-methyl-7-[3-(methylsulfanylamino)propoxy]quinoline-2,4-diamine
SMILESCCOC/C=N/c1c(N)nc2cc(OCCCNSC)ccc2c1NC
InChIInChI=1S/C18H27N5O2S/c1-4-24-11-9-21-17-16(20-2)14-7-6-13(12-15(14)23-18(17)19)25-10-5-8-22-26-3/h6-7,9,12,22H,4-5,8,10-11H2,1-3H3,(H3,19,20,23)/b21-9+
InChIKeyGOKAUNBQSUOFCT-ZVBGSRNCSA-N
MW377.51 g/mol
LogP3.23
Rot. Bonds11

About 3-(2-ethoxyethylideneamino)-4-N-methyl-7-[3-(methylsulfanylamino)propoxy]quinoline-2,4-diamine

3-(2-ethoxyethylideneamino)-4-N-methyl-7-[3-(methylsulfanylamino)propoxy]quinoline-2,4-diamine (PubChem CID 143197845) has the molecular formula C18H27N5O2S and a molecular weight of 377.51 g/mol. Its IUPAC name is 3-(2-ethoxyethylideneamino)-4-N-methyl-7-[3-(methylsulfanylamino)propoxy]quinoline-2,4-diamine.

Molecular Properties

Compound Name3-(2-ethoxyethylideneamino)-4-N-methyl-7-[3-(methylsulfanylamino)propoxy]quinoline-2,4-diamine
PubChem CID143197845
Molecular FormulaC18H27N5O2S
Molecular Weight377.51 g/mol
Exact Mass377.19
IUPAC Name3-(2-ethoxyethylideneamino)-4-N-methyl-7-[3-(methylsulfanylamino)propoxy]quinoline-2,4-diamine
SMILESCCOC/C=N/c1c(N)nc2cc(OCCCNSC)ccc2c1NC
InChIInChI=1S/C18H27N5O2S/c1-4-24-11-9-21-17-16(20-2)14-7-6-13(12-15(14)23-18(17)19)25-10-5-8-22-26-3/h6-7,9,12,22H,4-5,8,10-11H2,1-3H3,(H3,19,20,23)/b21-9+
InChIKeyGOKAUNBQSUOFCT-ZVBGSRNCSA-N
XLogP3.23
TPSA93.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-(2-ethoxyethoxy)quinolin-2-amine
CID 155566988
N-methyl-3-[6-[3-(methylamino)propoxy]acridin-3-yl]oxypropan-1-amine;hydrate;hydrochloride
CID 45260080
N-[2-[2-[[2-amino-3-(pentylideneamino)quinolin-4-yl]amino]ethoxy]ethyl]benzenesulfonamide
CID 142145801
1-[2-[4-amino-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]oxyethyl]-3-propan-2-ylurea
CID 58833647
N-[2-(4-amino-1,2-dimethylimidazo[4,5-c]quinolin-7-yl)oxyethyl]morpholine-4-carboxamide
CID 143227996
N-methyl-2-[6-[2-(methylamino)ethoxy]acridin-3-yl]oxyethanamine;trihydrochloride
CID 20553444
4-[2-(3-ethoxypropylamino)ethoxy]-N'-hydroxybenzenecarboximidamide
CID 77025986
N-ethyl-3-[7-[3-(ethylamino)propoxy]dibenzofuran-3-yl]oxypropan-1-amine
CID 57439365
7-ethoxy-9-N-propylacridine-3,9-diamine
CID 10685301
tert-butyl N-[2-(4-amino-2-ethyl-1-propylimidazo[4,5-c]quinolin-7-yl)oxyethyl]carbamate;1-ethoxy-3-methylbutane
CID 143030078
N-[2-[4-amino-2-methyl-1-(2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]oxyethyl]methanesulfonamide
CID 58833656
4-(3-ethoxypropoxy)aniline
CID 43365878

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethylideneamino)-4-N-methyl-7-[3-(methylsulfanylamino)propoxy]quinoline-2,4-diamine?
The IUPAC name of 3-(2-ethoxyethylideneamino)-4-N-methyl-7-[3-(methylsulfanylamino)propoxy]quinoline-2,4-diamine (CID 143197845) is 3-(2-ethoxyethylideneamino)-4-N-methyl-7-[3-(methylsulfanylamino)propoxy]quinoline-2,4-diamine.
What is the SMILES notation for 3-(2-ethoxyethylideneamino)-4-N-methyl-7-[3-(methylsulfanylamino)propoxy]quinoline-2,4-diamine?
The canonical SMILES for 3-(2-ethoxyethylideneamino)-4-N-methyl-7-[3-(methylsulfanylamino)propoxy]quinoline-2,4-diamine is CCOC/C=N/c1c(N)nc2cc(OCCCNSC)ccc2c1NC.
What is the InChIKey of 3-(2-ethoxyethylideneamino)-4-N-methyl-7-[3-(methylsulfanylamino)propoxy]quinoline-2,4-diamine?
The InChIKey is GOKAUNBQSUOFCT-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H27N5O2S/c1-4-24-11-9-21-17-16(20-2)14-7-6-13(12-15(14)23-18(17)19)25-10-5-8-22-26-3/h6-7,9,12,22H,4-5,8,10-11H2,1-3H3,(H3,19,20,23)/b21-9+.
What are the key properties of 3-(2-ethoxyethylideneamino)-4-N-methyl-7-[3-(methylsulfanylamino)propoxy]quinoline-2,4-diamine?
3-(2-ethoxyethylideneamino)-4-N-methyl-7-[3-(methylsulfanylamino)propoxy]quinoline-2,4-diamine has a molecular weight of 377.51 g/mol, XLogP of 3.23, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethylideneamino)-4-N-methyl-7-[3-(methylsulfanylamino)propoxy]quinoline-2,4-diamine is sourced from PubChem (CID 143197845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).