ethyl 4-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate

C21H30N6O2 — CID 111163002

IUPACethyl 4-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCc2cccc(Cn3ccnc3C)c2)CC1
InChIInChI=1S/C21H30N6O2/c1-4-29-21(28)26-12-10-25(11-13-26)20(22-3)24-15-18-6-5-7-19(14-18)16-27-9-8-23-17(27)2/h5-9,14H,4,10-13,15-16H2,1-3H3,(H,22,24)
InChIKeyJQUWCGXOYOALOX-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.09
Rot. Bonds5

About ethyl 4-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111163002) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is ethyl 4-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111163002
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Nameethyl 4-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCc2cccc(Cn3ccnc3C)c2)CC1
InChIInChI=1S/C21H30N6O2/c1-4-29-21(28)26-12-10-25(11-13-26)20(22-3)24-15-18-6-5-7-19(14-18)16-27-9-8-23-17(27)2/h5-9,14H,4,10-13,15-16H2,1-3H3,(H,22,24)
InChIKeyJQUWCGXOYOALOX-UHFFFAOYSA-N
XLogP2.09
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.09
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 1-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993155
4-(2-hydroxyphenyl)-N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide
CID 111184626
N',3,3-trimethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111740066
N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111218945
N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109425628
ethyl 4-[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164001
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 4-[N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164190
N',2,2,3,3-pentamethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]azetidine-1-carboximidamide;hydroiodide
CID 109451948
ethyl 4-[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162764
tert-butyl 3-[[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109467432
1-cyclopropyl-1-(2-hydroxyethyl)-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea
CID 110896104

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate (CID 111163002) is ethyl 4-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C(=N/C)NCc2cccc(Cn3ccnc3C)c2)CC1.
What is the InChIKey of ethyl 4-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is JQUWCGXOYOALOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-4-29-21(28)26-12-10-25(11-13-26)20(22-3)24-15-18-6-5-7-19(14-18)16-27-9-8-23-17(27)2/h5-9,14H,4,10-13,15-16H2,1-3H3,(H,22,24).
What are the key properties of ethyl 4-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111163002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).