benzyl 2-[5-[acetyl(methoxy)amino]-2-(methylideneamino)piperidin-1-yl]acetate

C18H25N3O4 — CID 156834565

IUPACbenzyl 2-[5-[acetyl(methoxy)amino]-2-(methylideneamino)piperidin-1-yl]acetate
SMILESC=NC1CCC(N(OC)C(C)=O)CN1CC(=O)OCc1ccccc1
InChIInChI=1S/C18H25N3O4/c1-14(22)21(24-3)16-9-10-17(19-2)20(11-16)12-18(23)25-13-15-7-5-4-6-8-15/h4-8,16-17H,2,9-13H2,1,3H3
InChIKeyAEVLHCYBNYETNT-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.63
Rot. Bonds7

About benzyl 2-[5-[acetyl(methoxy)amino]-2-(methylideneamino)piperidin-1-yl]acetate

benzyl 2-[5-[acetyl(methoxy)amino]-2-(methylideneamino)piperidin-1-yl]acetate (PubChem CID 156834565) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is benzyl 2-[5-[acetyl(methoxy)amino]-2-(methylideneamino)piperidin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[5-[acetyl(methoxy)amino]-2-(methylideneamino)piperidin-1-yl]acetate
PubChem CID156834565
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Namebenzyl 2-[5-[acetyl(methoxy)amino]-2-(methylideneamino)piperidin-1-yl]acetate
SMILESC=NC1CCC(N(OC)C(C)=O)CN1CC(=O)OCc1ccccc1
InChIInChI=1S/C18H25N3O4/c1-14(22)21(24-3)16-9-10-17(19-2)20(11-16)12-18(23)25-13-15-7-5-4-6-8-15/h4-8,16-17H,2,9-13H2,1,3H3
InChIKeyAEVLHCYBNYETNT-UHFFFAOYSA-N
XLogP1.63
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(2S)-5-[acetyl(phenylmethoxy)amino]-2-cyanopiperidin-1-yl]acetate
CID 156834429
2-[3-[acetyl(methoxy)amino]piperidin-1-yl]acetamide;tert-butyl 2-[(2S)-5-[acetyl(phenylmethoxy)amino]-2-cyanopiperidin-1-yl]acetate;formonitrile
CID 156834427
benzyl N-cyclopropyl-N-propylcarbamate
CID 130159300
benzyl N-(4-methylcyclohexyl)-N-phenylcarbamate
CID 71093991
benzyl 2-(4-hydroxy-2-methylpiperidin-1-yl)acetate
CID 167142775
benzyl 4-[acetyl(methyl)amino]piperidine-1-carboxylate
CID 23369982
benzyl 2-aminoacetate
CID 122130027
ethyl (2S)-1-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-2-carboxylate
CID 138628046
benzyl 2-[3-(hydroxymethyl)azetidin-1-yl]acetate
CID 121105844
benzyl 2-aminoacetate;hydrochloride
CID 11701227
benzyl 2-methylsulfanylacetate
CID 89146896
methyl 2-[(2S,5S)-5-(2-methoxy-2-oxoethyl)-3,6-dioxo-1,4-bis(2-oxo-2-phenylmethoxyethyl)piperazin-2-yl]acetate
CID 11215029

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[5-[acetyl(methoxy)amino]-2-(methylideneamino)piperidin-1-yl]acetate?
The IUPAC name of benzyl 2-[5-[acetyl(methoxy)amino]-2-(methylideneamino)piperidin-1-yl]acetate (CID 156834565) is benzyl 2-[5-[acetyl(methoxy)amino]-2-(methylideneamino)piperidin-1-yl]acetate.
What is the SMILES notation for benzyl 2-[5-[acetyl(methoxy)amino]-2-(methylideneamino)piperidin-1-yl]acetate?
The canonical SMILES for benzyl 2-[5-[acetyl(methoxy)amino]-2-(methylideneamino)piperidin-1-yl]acetate is C=NC1CCC(N(OC)C(C)=O)CN1CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[5-[acetyl(methoxy)amino]-2-(methylideneamino)piperidin-1-yl]acetate?
The InChIKey is AEVLHCYBNYETNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-14(22)21(24-3)16-9-10-17(19-2)20(11-16)12-18(23)25-13-15-7-5-4-6-8-15/h4-8,16-17H,2,9-13H2,1,3H3.
What are the key properties of benzyl 2-[5-[acetyl(methoxy)amino]-2-(methylideneamino)piperidin-1-yl]acetate?
benzyl 2-[5-[acetyl(methoxy)amino]-2-(methylideneamino)piperidin-1-yl]acetate has a molecular weight of 347.42 g/mol, XLogP of 1.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[5-[acetyl(methoxy)amino]-2-(methylideneamino)piperidin-1-yl]acetate is sourced from PubChem (CID 156834565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).