2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl ethaneperoxoate

C25H30N2O4 — CID 87715905

IUPAC2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl ethaneperoxoate
SMILESCC(=O)OOCCOc1ccc2nc(CC(C)C)c(CN)c(-c3ccc(C)cc3)c2c1
InChIInChI=1S/C25H30N2O4/c1-16(2)13-24-22(15-26)25(19-7-5-17(3)6-8-19)21-14-20(9-10-23(21)27-24)29-11-12-30-31-18(4)28/h5-10,14,16H,11-13,15,26H2,1-4H3
InChIKeyNBFGIVZWANKKEB-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.74
Rot. Bonds9

About 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl ethaneperoxoate

2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl ethaneperoxoate (PubChem CID 87715905) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl ethaneperoxoate.

Molecular Properties

Compound Name2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl ethaneperoxoate
PubChem CID87715905
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl ethaneperoxoate
SMILESCC(=O)OOCCOc1ccc2nc(CC(C)C)c(CN)c(-c3ccc(C)cc3)c2c1
InChIInChI=1S/C25H30N2O4/c1-16(2)13-24-22(15-26)25(19-7-5-17(3)6-8-19)21-14-20(9-10-23(21)27-24)29-11-12-30-31-18(4)28/h5-10,14,16H,11-13,15,26H2,1-4H3
InChIKeyNBFGIVZWANKKEB-UHFFFAOYSA-N
XLogP4.74
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl ethaneperoxoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetic acid;dihydrochloride
CID 68828690
methyl 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetate;dihydrochloride
CID 90664828
2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxypropanamide
CID 91246603
(4-methylphenyl)sulfonyl 2-[2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethoxy]acetate
CID 87590892
2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxy-N-methylacetamide;dihydrochloride
CID 68830038
2-[3-cyano-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl acetate
CID 68830320
2-[3-(aminomethyl)-2-(2-methylpropyl)-4-phenylquinolin-6-yl]oxyacetamide
CID 56659853
[4-(4-methylphenyl)-2-(2-methylpropyl)-6-(2H-tetrazol-5-ylmethoxy)quinolin-3-yl]methanamine;dihydrochloride
CID 68828698
[6-(4-amino-4-oxobutoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl N-tert-butylcarbamate
CID 91370597
[6-[2-(methylamino)-2-oxoethoxy]-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid
CID 68829831
[6-(cyanomethoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid
CID 68834233
[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-ethylcarbamic acid;dihydrochloride
CID 68828947

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl ethaneperoxoate?
The IUPAC name of 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl ethaneperoxoate (CID 87715905) is 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl ethaneperoxoate.
What is the SMILES notation for 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl ethaneperoxoate?
The canonical SMILES for 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl ethaneperoxoate is CC(=O)OOCCOc1ccc2nc(CC(C)C)c(CN)c(-c3ccc(C)cc3)c2c1.
What is the InChIKey of 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl ethaneperoxoate?
The InChIKey is NBFGIVZWANKKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-16(2)13-24-22(15-26)25(19-7-5-17(3)6-8-19)21-14-20(9-10-23(21)27-24)29-11-12-30-31-18(4)28/h5-10,14,16H,11-13,15,26H2,1-4H3.
What are the key properties of 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl ethaneperoxoate?
2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl ethaneperoxoate has a molecular weight of 422.53 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl ethaneperoxoate is sourced from PubChem (CID 87715905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).