ethyl 1-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate

C22H31N5O2 — CID 110993155

IUPACethyl 1-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCc2cccc(Cn3ccnc3C)c2)C1
InChIInChI=1S/C22H31N5O2/c1-4-29-21(28)20-9-6-11-27(16-20)22(23-3)25-14-18-7-5-8-19(13-18)15-26-12-10-24-17(26)2/h5,7-8,10,12-13,20H,4,6,9,11,14-16H2,1-3H3,(H,23,25)
InChIKeyISCGOQABZKOCRL-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.59
Rot. Bonds6

About ethyl 1-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate

ethyl 1-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate (PubChem CID 110993155) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate
PubChem CID110993155
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Nameethyl 1-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCc2cccc(Cn3ccnc3C)c2)C1
InChIInChI=1S/C22H31N5O2/c1-4-29-21(28)20-9-6-11-27(16-20)22(23-3)25-14-18-7-5-8-19(13-18)15-26-12-10-24-17(26)2/h5,7-8,10,12-13,20H,4,6,9,11,14-16H2,1-3H3,(H,23,25)
InChIKeyISCGOQABZKOCRL-UHFFFAOYSA-N
XLogP2.59
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163002
ethyl 1-[N-[(3-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993425
N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441768
ethyl 1-[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993732
N',3,3-trimethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111740066
ethyl 1-[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994885
ethyl 1-[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994834
ethyl 1-[N-[[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993574
N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109425628
ethyl 1-[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994248
ethyl 1-[N'-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993366
4-(2-hydroxyphenyl)-N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide
CID 111184626

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate (CID 110993155) is ethyl 1-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(/C(=N/C)NCc2cccc(Cn3ccnc3C)c2)C1.
What is the InChIKey of ethyl 1-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate?
The InChIKey is ISCGOQABZKOCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-4-29-21(28)20-9-6-11-27(16-20)22(23-3)25-14-18-7-5-8-19(13-18)15-26-12-10-24-17(26)2/h5,7-8,10,12-13,20H,4,6,9,11,14-16H2,1-3H3,(H,23,25).
What are the key properties of ethyl 1-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate?
ethyl 1-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate is sourced from PubChem (CID 110993155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).