1-methoxy-4-methylbenzene;2-methyloxirane;6-oxo-N-[2-oxo-2-(2-oxoethylamino)ethyl]piperidine-2-carboxamide;toluene

C28H39N3O6 — CID 144719278

IUPAC1-methoxy-4-methylbenzene;2-methyloxirane;6-oxo-N-[2-oxo-2-(2-oxoethylamino)ethyl]piperidine-2-carboxamide;toluene
SMILESCC1CO1.COc1ccc(C)cc1.Cc1ccccc1.O=CCNC(=O)CNC(=O)C1CCCC(=O)N1
InChIInChI=1S/C10H15N3O4.C8H10O.C7H8.C3H6O/c14-5-4-11-9(16)6-12-10(17)7-2-1-3-8(15)13-7;1-7-3-5-8(9-2)6-4-7;1-7-5-3-2-4-6-7;1-3-2-4-3/h5,7H,1-4,6H2,(H,11,16)(H,12,17)(H,13,15);3-6H,1-2H3;2-6H,1H3;3H,2H2,1H3
InChIKeyLDIFIKZAWAZUTQ-UHFFFAOYSA-N
MW513.64 g/mol
LogP2.49
Rot. Bonds6

About 1-methoxy-4-methylbenzene;2-methyloxirane;6-oxo-N-[2-oxo-2-(2-oxoethylamino)ethyl]piperidine-2-carboxamide;toluene

1-methoxy-4-methylbenzene;2-methyloxirane;6-oxo-N-[2-oxo-2-(2-oxoethylamino)ethyl]piperidine-2-carboxamide;toluene (PubChem CID 144719278) has the molecular formula C28H39N3O6 and a molecular weight of 513.64 g/mol. Its IUPAC name is 1-methoxy-4-methylbenzene;2-methyloxirane;6-oxo-N-[2-oxo-2-(2-oxoethylamino)ethyl]piperidine-2-carboxamide;toluene.

Molecular Properties

Compound Name1-methoxy-4-methylbenzene;2-methyloxirane;6-oxo-N-[2-oxo-2-(2-oxoethylamino)ethyl]piperidine-2-carboxamide;toluene
PubChem CID144719278
Molecular FormulaC28H39N3O6
Molecular Weight513.64 g/mol
Exact Mass513.28
IUPAC Name1-methoxy-4-methylbenzene;2-methyloxirane;6-oxo-N-[2-oxo-2-(2-oxoethylamino)ethyl]piperidine-2-carboxamide;toluene
SMILESCC1CO1.COc1ccc(C)cc1.Cc1ccccc1.O=CCNC(=O)CNC(=O)C1CCCC(=O)N1
InChIInChI=1S/C10H15N3O4.C8H10O.C7H8.C3H6O/c14-5-4-11-9(16)6-12-10(17)7-2-1-3-8(15)13-7;1-7-3-5-8(9-2)6-4-7;1-7-5-3-2-4-6-7;1-3-2-4-3/h5,7H,1-4,6H2,(H,11,16)(H,12,17)(H,13,15);3-6H,1-2H3;2-6H,1H3;3H,2H2,1H3
InChIKeyLDIFIKZAWAZUTQ-UHFFFAOYSA-N
XLogP2.49
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[2-(4-methoxyphenyl)ethyl]-7-oxoazepane-2-carboxamide
CID 124626441
(2R)-6-oxo-N-(4-phenoxyphenyl)piperidine-2-carboxamide
CID 146122694
5-oxo-N-[2-oxo-2-[2-[[2-[(5-oxopyrrolidine-2-carbonyl)amino]acetyl]amino]ethylamino]ethyl]pyrrolidine-2-carboxamide
CID 19751769
N-[2-[[2-[[3-cyclopentyl-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]cyclopentanecarboxamide;1-methoxy-4-methylbenzene
CID 144719350
(2R)-N-[[2-(4-methylphenoxy)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 95346618
(2R)-N-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]-6-oxopiperidine-2-carboxamide
CID 146122029
N-[2-[[2-[[(E)-1-(cyclopenten-1-yl)-3-(oxiran-2-yl)-3-oxoprop-1-en-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]cyclohexanecarboxamide;1-methoxy-4-methylbenzene
CID 144719475
(2R)-6-oxo-N-prop-2-enylpiperidine-2-carboxamide
CID 131089266
(3S)-3-hydroxy-3-methyl-N-[2-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide;1-methoxy-4-methylbenzene;toluene
CID 144719106
5-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-2-carboxamide
CID 112761773
N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 48502605
trans-(1R,2R)-N-[2-(benzylamino)-2-oxoethyl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 94824020

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-methylbenzene;2-methyloxirane;6-oxo-N-[2-oxo-2-(2-oxoethylamino)ethyl]piperidine-2-carboxamide;toluene?
The IUPAC name of 1-methoxy-4-methylbenzene;2-methyloxirane;6-oxo-N-[2-oxo-2-(2-oxoethylamino)ethyl]piperidine-2-carboxamide;toluene (CID 144719278) is 1-methoxy-4-methylbenzene;2-methyloxirane;6-oxo-N-[2-oxo-2-(2-oxoethylamino)ethyl]piperidine-2-carboxamide;toluene.
What is the SMILES notation for 1-methoxy-4-methylbenzene;2-methyloxirane;6-oxo-N-[2-oxo-2-(2-oxoethylamino)ethyl]piperidine-2-carboxamide;toluene?
The canonical SMILES for 1-methoxy-4-methylbenzene;2-methyloxirane;6-oxo-N-[2-oxo-2-(2-oxoethylamino)ethyl]piperidine-2-carboxamide;toluene is CC1CO1.COc1ccc(C)cc1.Cc1ccccc1.O=CCNC(=O)CNC(=O)C1CCCC(=O)N1.
What is the InChIKey of 1-methoxy-4-methylbenzene;2-methyloxirane;6-oxo-N-[2-oxo-2-(2-oxoethylamino)ethyl]piperidine-2-carboxamide;toluene?
The InChIKey is LDIFIKZAWAZUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4.C8H10O.C7H8.C3H6O/c14-5-4-11-9(16)6-12-10(17)7-2-1-3-8(15)13-7;1-7-3-5-8(9-2)6-4-7;1-7-5-3-2-4-6-7;1-3-2-4-3/h5,7H,1-4,6H2,(H,11,16)(H,12,17)(H,13,15);3-6H,1-2H3;2-6H,1H3;3H,2H2,1H3.
What are the key properties of 1-methoxy-4-methylbenzene;2-methyloxirane;6-oxo-N-[2-oxo-2-(2-oxoethylamino)ethyl]piperidine-2-carboxamide;toluene?
1-methoxy-4-methylbenzene;2-methyloxirane;6-oxo-N-[2-oxo-2-(2-oxoethylamino)ethyl]piperidine-2-carboxamide;toluene has a molecular weight of 513.64 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-methylbenzene;2-methyloxirane;6-oxo-N-[2-oxo-2-(2-oxoethylamino)ethyl]piperidine-2-carboxamide;toluene is sourced from PubChem (CID 144719278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).