ethyl 4-[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]piperazine-1-carboxylate

C20H30N4O4 — CID 111163997

IUPACethyl 4-[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\Cc1ccc2c(c1)OCCCO2)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C20H30N4O4/c1-3-21-19(23-8-10-24(11-9-23)20(25)26-4-2)22-15-16-6-7-17-18(14-16)28-13-5-12-27-17/h6-7,14H,3-5,8-13,15H2,1-2H3,(H,21,22)
InChIKeyAAKVIZQRUPMNLF-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.09
Rot. Bonds4

About ethyl 4-[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]piperazine-1-carboxylate (PubChem CID 111163997) has the molecular formula C20H30N4O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is ethyl 4-[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]piperazine-1-carboxylate
PubChem CID111163997
Molecular FormulaC20H30N4O4
Molecular Weight390.48 g/mol
Exact Mass390.23
IUPAC Nameethyl 4-[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\Cc1ccc2c(c1)OCCCO2)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C20H30N4O4/c1-3-21-19(23-8-10-24(11-9-23)20(25)26-4-2)22-15-16-6-7-17-18(14-16)28-13-5-12-27-17/h6-7,14H,3-5,8-13,15H2,1-2H3,(H,21,22)
InChIKeyAAKVIZQRUPMNLF-UHFFFAOYSA-N
XLogP2.09
TPSA75.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
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

4-acetyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylpiperazine-1-carboximidamide
CID 110962751
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300772
ethyl 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154741
ethyl 4-[N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163903
ethyl 4-[N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163254
ethyl 4-[N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164298
ethyl 4-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163302
ethyl 4-[N'-[(3-carbamoylphenyl)methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111162722
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448667
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434795
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448666
ethyl 4-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163949

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]piperazine-1-carboxylate (CID 111163997) is ethyl 4-[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]piperazine-1-carboxylate is CCN/C(=N\Cc1ccc2c(c1)OCCCO2)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]piperazine-1-carboxylate?
The InChIKey is AAKVIZQRUPMNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4/c1-3-21-19(23-8-10-24(11-9-23)20(25)26-4-2)22-15-16-6-7-17-18(14-16)28-13-5-12-27-17/h6-7,14H,3-5,8-13,15H2,1-2H3,(H,21,22).
What are the key properties of ethyl 4-[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]piperazine-1-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111163997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).