methyl 2-[4-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]-2-nitrophenoxy]acetate

C18H26N4O6 — CID 120837252

IUPACmethyl 2-[4-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]-2-nitrophenoxy]acetate
SMILESCOC(=O)COc1ccc(CN2CCCC(C(=O)NCCN)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H26N4O6/c1-27-17(23)12-28-16-5-4-13(9-15(16)22(25)26)10-21-8-2-3-14(11-21)18(24)20-7-6-19/h4-5,9,14H,2-3,6-8,10-12,19H2,1H3,(H,20,24)
InChIKeyCBOYIQIRLOWHRW-UHFFFAOYSA-N
MW394.43 g/mol
LogP0.43
Rot. Bonds9

About methyl 2-[4-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]-2-nitrophenoxy]acetate

methyl 2-[4-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]-2-nitrophenoxy]acetate (PubChem CID 120837252) has the molecular formula C18H26N4O6 and a molecular weight of 394.43 g/mol. Its IUPAC name is methyl 2-[4-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]-2-nitrophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]-2-nitrophenoxy]acetate
PubChem CID120837252
Molecular FormulaC18H26N4O6
Molecular Weight394.43 g/mol
Exact Mass394.19
IUPAC Namemethyl 2-[4-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]-2-nitrophenoxy]acetate
SMILESCOC(=O)COc1ccc(CN2CCCC(C(=O)NCCN)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H26N4O6/c1-27-17(23)12-28-16-5-4-13(9-15(16)22(25)26)10-21-8-2-3-14(11-21)18(24)20-7-6-19/h4-5,9,14H,2-3,6-8,10-12,19H2,1H3,(H,20,24)
InChIKeyCBOYIQIRLOWHRW-UHFFFAOYSA-N
XLogP0.43
TPSA137.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride
CID 120845922
methyl 2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120837640
methyl 2-[4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120843335
methyl 2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120845540
N-(2-aminoethyl)-1-[(3-methoxy-4-methylphenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 120837238
methyl 2-[4-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-nitrophenoxy]acetate
CID 120844406
methyl 3-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]benzoate
CID 120837370
N-(2-aminoethyl)-1-[(4-ethylphenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 119917061
N-(2-aminoethyl)-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 119916653
N-(2-aminoethyl)-1-[(4-bromo-3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 81431674
N-(2-aminoethyl)-1-[(4-phenylphenyl)methyl]piperidine-3-carboxamide
CID 119916886
tert-butyl 1-[[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]methyl]piperidine-2-carboxylate
CID 139991793

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]-2-nitrophenoxy]acetate?
The IUPAC name of methyl 2-[4-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]-2-nitrophenoxy]acetate (CID 120837252) is methyl 2-[4-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]-2-nitrophenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]-2-nitrophenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]-2-nitrophenoxy]acetate is COC(=O)COc1ccc(CN2CCCC(C(=O)NCCN)C2)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[4-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]-2-nitrophenoxy]acetate?
The InChIKey is CBOYIQIRLOWHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O6/c1-27-17(23)12-28-16-5-4-13(9-15(16)22(25)26)10-21-8-2-3-14(11-21)18(24)20-7-6-19/h4-5,9,14H,2-3,6-8,10-12,19H2,1H3,(H,20,24).
What are the key properties of methyl 2-[4-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]-2-nitrophenoxy]acetate?
methyl 2-[4-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]-2-nitrophenoxy]acetate has a molecular weight of 394.43 g/mol, XLogP of 0.43, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]-2-nitrophenoxy]acetate is sourced from PubChem (CID 120837252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).