methyl 3-[4-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]phenyl]-2-ethoxypropaneperoxoate

C24H32N2O4 — CID 143039534

IUPACmethyl 3-[4-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]phenyl]-2-ethoxypropaneperoxoate
SMILESCCOC(Cc1ccc(NCCCN2CCCc3ccccc32)cc1)C(=O)OOC
InChIInChI=1S/C24H32N2O4/c1-3-29-23(24(27)30-28-2)18-19-11-13-21(14-12-19)25-15-7-17-26-16-6-9-20-8-4-5-10-22(20)26/h4-5,8,10-14,23,25H,3,6-7,9,15-18H2,1-2H3
InChIKeyBKLGUUSUQGHWFE-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.99
Rot. Bonds11

About methyl 3-[4-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]phenyl]-2-ethoxypropaneperoxoate

methyl 3-[4-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]phenyl]-2-ethoxypropaneperoxoate (PubChem CID 143039534) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is methyl 3-[4-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]phenyl]-2-ethoxypropaneperoxoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]phenyl]-2-ethoxypropaneperoxoate
PubChem CID143039534
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Namemethyl 3-[4-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]phenyl]-2-ethoxypropaneperoxoate
SMILESCCOC(Cc1ccc(NCCCN2CCCc3ccccc32)cc1)C(=O)OOC
InChIInChI=1S/C24H32N2O4/c1-3-29-23(24(27)30-28-2)18-19-11-13-21(14-12-19)25-15-7-17-26-16-6-9-20-8-4-5-10-22(20)26/h4-5,8,10-14,23,25H,3,6-7,9,15-18H2,1-2H3
InChIKeyBKLGUUSUQGHWFE-UHFFFAOYSA-N
XLogP3.99
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.99
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'}

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Related Compounds

3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxypropanoate
CID 59700573
(2S)-3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxy-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide
CID 10119660
methyl 3-[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-1-benzofuran-5-yl]-2-ethoxypropanoate
CID 10178684
1-heptyl-3,4-dihydro-2H-quinoline
CID 154324891
N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-(3,5-dimethylphenoxy)butanamide
CID 132657155
ethyl 2-methoxy-3-[4-[3-(2-propyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoate
CID 77237917
ethyl 3-[3-(3,4-dihydro-2H-quinolin-1-yl)propylcarbamothioylamino]benzoate
CID 100742115
4-(3,4-dihydro-2H-quinolin-1-yl)-N-methylbutan-1-amine
CID 60840995
N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-(2-methoxyphenoxy)propanamide
CID 132655246
6-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethylhexanimidamide
CID 106711929
N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-4-(2-methylpropoxy)aniline
CID 54807100
tert-butyl N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]carbamate
CID 112757446

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]phenyl]-2-ethoxypropaneperoxoate?
The IUPAC name of methyl 3-[4-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]phenyl]-2-ethoxypropaneperoxoate (CID 143039534) is methyl 3-[4-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]phenyl]-2-ethoxypropaneperoxoate.
What is the SMILES notation for methyl 3-[4-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]phenyl]-2-ethoxypropaneperoxoate?
The canonical SMILES for methyl 3-[4-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]phenyl]-2-ethoxypropaneperoxoate is CCOC(Cc1ccc(NCCCN2CCCc3ccccc32)cc1)C(=O)OOC.
What is the InChIKey of methyl 3-[4-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]phenyl]-2-ethoxypropaneperoxoate?
The InChIKey is BKLGUUSUQGHWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-3-29-23(24(27)30-28-2)18-19-11-13-21(14-12-19)25-15-7-17-26-16-6-9-20-8-4-5-10-22(20)26/h4-5,8,10-14,23,25H,3,6-7,9,15-18H2,1-2H3.
What are the key properties of methyl 3-[4-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]phenyl]-2-ethoxypropaneperoxoate?
methyl 3-[4-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]phenyl]-2-ethoxypropaneperoxoate has a molecular weight of 412.53 g/mol, XLogP of 3.99, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]phenyl]-2-ethoxypropaneperoxoate is sourced from PubChem (CID 143039534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).