methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-phenylethyl)piperidine-4-carboxylate

C25H32N2O5 — CID 23324834

IUPACmethyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-phenylethyl)piperidine-4-carboxylate
SMILESCOC(=O)C1(N(OCc2ccccc2OC)C(C)=O)CCN(CCc2ccccc2)CC1
InChIInChI=1S/C25H32N2O5/c1-20(28)27(32-19-22-11-7-8-12-23(22)30-2)25(24(29)31-3)14-17-26(18-15-25)16-13-21-9-5-4-6-10-21/h4-12H,13-19H2,1-3H3
InChIKeyZMZFKINTOBYNJS-UHFFFAOYSA-N
MW440.54 g/mol
LogP3.23
Rot. Bonds9

About methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-phenylethyl)piperidine-4-carboxylate

methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-phenylethyl)piperidine-4-carboxylate (PubChem CID 23324834) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-phenylethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-phenylethyl)piperidine-4-carboxylate
PubChem CID23324834
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Namemethyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-phenylethyl)piperidine-4-carboxylate
SMILESCOC(=O)C1(N(OCc2ccccc2OC)C(C)=O)CCN(CCc2ccccc2)CC1
InChIInChI=1S/C25H32N2O5/c1-20(28)27(32-19-22-11-7-8-12-23(22)30-2)25(24(29)31-3)14-17-26(18-15-25)16-13-21-9-5-4-6-10-21/h4-12H,13-19H2,1-3H3
InChIKeyZMZFKINTOBYNJS-UHFFFAOYSA-N
XLogP3.23
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-phenylethyl)piperidine-4-carboxylate?
The IUPAC name of methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-phenylethyl)piperidine-4-carboxylate (CID 23324834) is methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-phenylethyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-phenylethyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-phenylethyl)piperidine-4-carboxylate is COC(=O)C1(N(OCc2ccccc2OC)C(C)=O)CCN(CCc2ccccc2)CC1.
What is the InChIKey of methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-phenylethyl)piperidine-4-carboxylate?
The InChIKey is ZMZFKINTOBYNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-20(28)27(32-19-22-11-7-8-12-23(22)30-2)25(24(29)31-3)14-17-26(18-15-25)16-13-21-9-5-4-6-10-21/h4-12H,13-19H2,1-3H3.
What are the key properties of methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-phenylethyl)piperidine-4-carboxylate?
methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-phenylethyl)piperidine-4-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 3.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-phenylethyl)piperidine-4-carboxylate is sourced from PubChem (CID 23324834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).