methyl 2-methoxy-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzoate

C18H27N3O3 — CID 111145940

IUPACmethyl 2-methoxy-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzoate
SMILESC/N=C(/NCc1ccc(OC)c(C(=O)OC)c1)N1CCCC(C)C1
InChIInChI=1S/C18H27N3O3/c1-13-6-5-9-21(12-13)18(19-2)20-11-14-7-8-16(23-3)15(10-14)17(22)24-4/h7-8,10,13H,5-6,9,11-12H2,1-4H3,(H,19,20)
InChIKeyABOZUGUVLMPMNG-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.29
Rot. Bonds4

About methyl 2-methoxy-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzoate

methyl 2-methoxy-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzoate (PubChem CID 111145940) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl 2-methoxy-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzoate
PubChem CID111145940
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Namemethyl 2-methoxy-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzoate
SMILESC/N=C(/NCc1ccc(OC)c(C(=O)OC)c1)N1CCCC(C)C1
InChIInChI=1S/C18H27N3O3/c1-13-6-5-9-21(12-13)18(19-2)20-11-14-7-8-16(23-3)15(10-14)17(22)24-4/h7-8,10,13H,5-6,9,11-12H2,1-4H3,(H,19,20)
InChIKeyABOZUGUVLMPMNG-UHFFFAOYSA-N
XLogP2.29
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[N-[(4-methoxy-3-methoxycarbonylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993861
N-[(3-bromo-4-methoxyphenyl)methyl]-N',3-dimethylpiperidine-1-carboximidamide
CID 111145552
methyl 5-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111145941
methyl 5-[[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate
CID 119144820
ethyl 1-[N-[(4-methoxy-3-methoxycarbonylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157724
methyl 5-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111733262
methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate
CID 110946894
methyl 2-methyl-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
CID 111144489
methyl 2-methoxy-5-[[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate;hydroiodide
CID 111290926
N-[(3-methoxy-4-methylphenyl)methyl]-3-methylpiperidine-1-carboxamide
CID 60570421
methyl 5-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111868218
ethyl 1-[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994248

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzoate?
The IUPAC name of methyl 2-methoxy-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzoate (CID 111145940) is methyl 2-methoxy-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 2-methoxy-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 2-methoxy-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzoate is C/N=C(/NCc1ccc(OC)c(C(=O)OC)c1)N1CCCC(C)C1.
What is the InChIKey of methyl 2-methoxy-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzoate?
The InChIKey is ABOZUGUVLMPMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-13-6-5-9-21(12-13)18(19-2)20-11-14-7-8-16(23-3)15(10-14)17(22)24-4/h7-8,10,13H,5-6,9,11-12H2,1-4H3,(H,19,20).
What are the key properties of methyl 2-methoxy-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzoate?
methyl 2-methoxy-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzoate has a molecular weight of 333.43 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzoate is sourced from PubChem (CID 111145940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).