ethyl 1-[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate

C18H27N3O2 — CID 111156585

IUPACethyl 1-[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCc2cccc(C)c2)CC1
InChIInChI=1S/C18H27N3O2/c1-4-23-17(22)16-8-10-21(11-9-16)18(19-3)20-13-15-7-5-6-14(2)12-15/h5-7,12,16H,4,8-11,13H2,1-3H3,(H,19,20)
InChIKeyMKQMBJAFXBHHSQ-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.35
Rot. Bonds4

About ethyl 1-[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate

ethyl 1-[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111156585) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111156585
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Nameethyl 1-[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCc2cccc(C)c2)CC1
InChIInChI=1S/C18H27N3O2/c1-4-23-17(22)16-8-10-21(11-9-16)18(19-3)20-13-15-7-5-6-14(2)12-15/h5-7,12,16H,4,8-11,13H2,1-3H3,(H,19,20)
InChIKeyMKQMBJAFXBHHSQ-UHFFFAOYSA-N
XLogP2.35
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'-methyl-N-[[3-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155382
ethyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157145
ethyl 1-[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155721
ethyl 1-[N-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155307
ethyl 1-[N'-methyl-N-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156645
ethyl 1-[N-(2,3-dihydro-1H-inden-5-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155540
ethyl 1-[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157654
ethyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111977312
ethyl 1-[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156579
ethyl 1-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157536
methyl 1-[N'-methyl-N-[2-(3-methylphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252322
ethyl 1-[N-[(4-methoxy-3-methoxycarbonylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157724

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate (CID 111156585) is ethyl 1-[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N/C)NCc2cccc(C)c2)CC1.
What is the InChIKey of ethyl 1-[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is MKQMBJAFXBHHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-4-23-17(22)16-8-10-21(11-9-16)18(19-3)20-13-15-7-5-6-14(2)12-15/h5-7,12,16H,4,8-11,13H2,1-3H3,(H,19,20).
What are the key properties of ethyl 1-[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111156585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).