ethyl 4-[N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate

C21H30N6O2 — CID 111163901

IUPACethyl 4-[N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2)c1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C21H30N6O2/c1-3-23-20(26-10-12-27(13-11-26)21(28)29-4-2)24-15-18-6-5-7-19(14-18)16-25-9-8-22-17-25/h5-9,14,17H,3-4,10-13,15-16H2,1-2H3,(H,23,24)
InChIKeyJFGORQWGHQUISG-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.17
Rot. Bonds6

About ethyl 4-[N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111163901) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is ethyl 4-[N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111163901
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Nameethyl 4-[N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2)c1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C21H30N6O2/c1-3-23-20(26-10-12-27(13-11-26)21(28)29-4-2)24-15-18-6-5-7-19(14-18)16-25-9-8-22-17-25/h5-9,14,17H,3-4,10-13,15-16H2,1-2H3,(H,23,24)
InChIKeyJFGORQWGHQUISG-UHFFFAOYSA-N
XLogP2.17
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.17
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

N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111290180
ethyl 4-[N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163254
ethyl 4-[N'-[(3-carbamoylphenyl)methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111162722
N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109444369
ethyl 4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162655
ethyl 1-[N-ethyl-N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111154936
N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444368
N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144896
ethyl N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylamino]-3-oxopropyl]carbamate
CID 55683728
ethyl 4-[N-ethyl-N'-[[3-(2-methylbutanoylamino)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163549
ethyl 4-[N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163903
ethyl 4-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163873

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate (CID 111163901) is ethyl 4-[N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate is CCN/C(=N\Cc1cccc(Cn2ccnc2)c1)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is JFGORQWGHQUISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-3-23-20(26-10-12-27(13-11-26)21(28)29-4-2)24-15-18-6-5-7-19(14-18)16-25-9-8-22-17-25/h5-9,14,17H,3-4,10-13,15-16H2,1-2H3,(H,23,24).
What are the key properties of ethyl 4-[N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111163901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).