ethyl 4-[N'-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide

C19H36IN5O2 — CID 111162869

IUPACethyl 4-[N'-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCN(CC1CC1)C1CC1)N1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C19H35N5O2.HI/c1-3-20-18(22-11-13-23(14-12-22)19(25)26-4-2)21-9-10-24(17-7-8-17)15-16-5-6-16;/h16-17H,3-15H2,1-2H3,(H,20,21);1H
InChIKeyLRFAJSPIGXTPGX-UHFFFAOYSA-N
MW493.43 g/mol
LogP2.22
Rot. Bonds8

About ethyl 4-[N'-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide

ethyl 4-[N'-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111162869) has the molecular formula C19H36IN5O2 and a molecular weight of 493.43 g/mol. Its IUPAC name is ethyl 4-[N'-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[N'-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111162869
Molecular FormulaC19H36IN5O2
Molecular Weight493.43 g/mol
Exact Mass493.19
IUPAC Nameethyl 4-[N'-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCN(CC1CC1)C1CC1)N1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C19H35N5O2.HI/c1-3-20-18(22-11-13-23(14-12-22)19(25)26-4-2)21-9-10-24(17-7-8-17)15-16-5-6-16;/h16-17H,3-15H2,1-2H3,(H,20,21);1H
InChIKeyLRFAJSPIGXTPGX-UHFFFAOYSA-N
XLogP2.22
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide
CID 111959313
(3R)-N'-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111549978
ethyl 4-(N'-butyl-N-ethylcarbamimidoyl)piperazine-1-carboxylate;hydroiodide
CID 111163768
ethyl 4-[N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162596
ethyl 1-[N-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157625
methyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253211
N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110956268
ethyl 4-[N-ethyl-N'-[2-(2-methylpiperidin-1-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163237
ethyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994447
ethyl 4-[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163251
ethyl 4-[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162745
ethyl 4-[N-ethyl-N'-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163739

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N'-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[N'-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111162869) is ethyl 4-[N'-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[N'-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[N'-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide is CCN/C(=N\CCN(CC1CC1)C1CC1)N1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[N'-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is LRFAJSPIGXTPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O2.HI/c1-3-20-18(22-11-13-23(14-12-22)19(25)26-4-2)21-9-10-24(17-7-8-17)15-16-5-6-16;/h16-17H,3-15H2,1-2H3,(H,20,21);1H.
What are the key properties of ethyl 4-[N'-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
ethyl 4-[N'-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 493.43 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N'-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111162869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).