methyl 4-[[2-[[4-methoxy-3-(2-methylpropoxy)phenyl]carbamoyloxy]piperidin-1-yl]iminomethyl]benzoate

C26H33N3O6 — CID 91465128

IUPACmethyl 4-[[2-[[4-methoxy-3-(2-methylpropoxy)phenyl]carbamoyloxy]piperidin-1-yl]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(C=NN2CCCCC2OC(=O)Nc2ccc(OC)c(OCC(C)C)c2)cc1
InChIInChI=1S/C26H33N3O6/c1-18(2)17-34-23-15-21(12-13-22(23)32-3)28-26(31)35-24-7-5-6-14-29(24)27-16-19-8-10-20(11-9-19)25(30)33-4/h8-13,15-16,18,24H,5-7,14,17H2,1-4H3,(H,28,31)
InChIKeyBIODLPWGGDDWQQ-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.91
Rot. Bonds9

About methyl 4-[[2-[[4-methoxy-3-(2-methylpropoxy)phenyl]carbamoyloxy]piperidin-1-yl]iminomethyl]benzoate

methyl 4-[[2-[[4-methoxy-3-(2-methylpropoxy)phenyl]carbamoyloxy]piperidin-1-yl]iminomethyl]benzoate (PubChem CID 91465128) has the molecular formula C26H33N3O6 and a molecular weight of 483.57 g/mol. Its IUPAC name is methyl 4-[[2-[[4-methoxy-3-(2-methylpropoxy)phenyl]carbamoyloxy]piperidin-1-yl]iminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[4-methoxy-3-(2-methylpropoxy)phenyl]carbamoyloxy]piperidin-1-yl]iminomethyl]benzoate
PubChem CID91465128
Molecular FormulaC26H33N3O6
Molecular Weight483.57 g/mol
Exact Mass483.24
IUPAC Namemethyl 4-[[2-[[4-methoxy-3-(2-methylpropoxy)phenyl]carbamoyloxy]piperidin-1-yl]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(C=NN2CCCCC2OC(=O)Nc2ccc(OC)c(OCC(C)C)c2)cc1
InChIInChI=1S/C26H33N3O6/c1-18(2)17-34-23-15-21(12-13-22(23)32-3)28-26(31)35-24-7-5-6-14-29(24)27-16-19-8-10-20(11-9-19)25(30)33-4/h8-13,15-16,18,24H,5-7,14,17H2,1-4H3,(H,28,31)
InChIKeyBIODLPWGGDDWQQ-UHFFFAOYSA-N
XLogP4.91
TPSA98.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[1-(pyridin-2-ylmethylideneamino)piperidin-2-yl] N-[4-methoxy-3-(2-methylpropoxy)phenyl]carbamate
CID 91495196
(2R)-N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-[(Z)-[4-methoxy-3-(2-methylpropoxy)phenyl]methylideneamino]piperidine-2-carboxamide
CID 40586803
N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-[(E)-1H-pyrrol-2-ylmethylideneamino]piperidine-2-carboxamide
CID 135517407
N-(2-carbamoylphenyl)-1-[(E)-[4-methoxy-3-(2-methylpropoxy)phenyl]methylideneamino]piperidine-2-carboxamide
CID 110194180
1-[(E)-[4-methoxy-3-(2-methylpropoxy)phenyl]methylideneamino]-N-naphthalen-1-ylpiperidine-2-carboxamide
CID 10027240
(2S)-1-amino-N-[4-methoxy-3-(2-methylpropoxy)phenyl]piperidine-2-carboxamide
CID 767221
1-[(E)-(4-acetamidophenyl)methylideneamino]-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 110194215
(2S)-1-[(3,4-dimethoxyphenyl)methyl]-N-[4-methoxy-3-(2-methylpropoxy)phenyl]piperidine-2-carboxamide
CID 1119532
N-(4-carbamoylphenyl)-1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]piperidine-2-carboxamide
CID 10341505
N-(4-acetamidophenyl)-1-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]piperidine-2-carboxamide
CID 110194218
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-methoxy-3-(2-methylpropoxy)phenyl]piperidine-2-carboxamide
CID 110194147
N-(4-acetamidophenyl)-1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidine-2-carboxamide
CID 110173562

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[4-methoxy-3-(2-methylpropoxy)phenyl]carbamoyloxy]piperidin-1-yl]iminomethyl]benzoate?
The IUPAC name of methyl 4-[[2-[[4-methoxy-3-(2-methylpropoxy)phenyl]carbamoyloxy]piperidin-1-yl]iminomethyl]benzoate (CID 91465128) is methyl 4-[[2-[[4-methoxy-3-(2-methylpropoxy)phenyl]carbamoyloxy]piperidin-1-yl]iminomethyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[[4-methoxy-3-(2-methylpropoxy)phenyl]carbamoyloxy]piperidin-1-yl]iminomethyl]benzoate?
The canonical SMILES for methyl 4-[[2-[[4-methoxy-3-(2-methylpropoxy)phenyl]carbamoyloxy]piperidin-1-yl]iminomethyl]benzoate is COC(=O)c1ccc(C=NN2CCCCC2OC(=O)Nc2ccc(OC)c(OCC(C)C)c2)cc1.
What is the InChIKey of methyl 4-[[2-[[4-methoxy-3-(2-methylpropoxy)phenyl]carbamoyloxy]piperidin-1-yl]iminomethyl]benzoate?
The InChIKey is BIODLPWGGDDWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O6/c1-18(2)17-34-23-15-21(12-13-22(23)32-3)28-26(31)35-24-7-5-6-14-29(24)27-16-19-8-10-20(11-9-19)25(30)33-4/h8-13,15-16,18,24H,5-7,14,17H2,1-4H3,(H,28,31).
What are the key properties of methyl 4-[[2-[[4-methoxy-3-(2-methylpropoxy)phenyl]carbamoyloxy]piperidin-1-yl]iminomethyl]benzoate?
methyl 4-[[2-[[4-methoxy-3-(2-methylpropoxy)phenyl]carbamoyloxy]piperidin-1-yl]iminomethyl]benzoate has a molecular weight of 483.57 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[4-methoxy-3-(2-methylpropoxy)phenyl]carbamoyloxy]piperidin-1-yl]iminomethyl]benzoate is sourced from PubChem (CID 91465128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).