ethyl 4-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C18H30IN5O3 — CID 111163672

IUPACethyl 4-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCCOc1ncccc1CN/C(=N\C)N1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C18H29N5O3.HI/c1-4-13-26-16-15(7-6-8-20-16)14-21-17(19-3)22-9-11-23(12-10-22)18(24)25-5-2;/h6-8H,4-5,9-14H2,1-3H3,(H,19,21);1H
InChIKeyZZUXRKLXEFKGDQ-UHFFFAOYSA-N
MW491.37 g/mol
LogP2.34
Rot. Bonds6

About ethyl 4-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

ethyl 4-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111163672) has the molecular formula C18H30IN5O3 and a molecular weight of 491.37 g/mol. Its IUPAC name is ethyl 4-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111163672
Molecular FormulaC18H30IN5O3
Molecular Weight491.37 g/mol
Exact Mass491.14
IUPAC Nameethyl 4-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCCOc1ncccc1CN/C(=N\C)N1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C18H29N5O3.HI/c1-4-13-26-16-15(7-6-8-20-16)14-21-17(19-3)22-9-11-23(12-10-22)18(24)25-5-2;/h6-8H,4-5,9-14H2,1-3H3,(H,19,21);1H
InChIKeyZZUXRKLXEFKGDQ-UHFFFAOYSA-N
XLogP2.34
TPSA79.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 52.34
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163542
ethyl 4-[N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162645
N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221474
ethyl 4-[[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329982
ethyl 1-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993334
ethyl 4-[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111164113
ethyl 4-[N-[[2-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164164
tert-butyl N-[1-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111728932
N-[(2-ethoxy-3-pyridinyl)methyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111210891
ethyl 1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110992996
4-acetyl-N-ethyl-N'-[(2-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962600
4-(2-chlorophenyl)-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111177707

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111163672) is ethyl 4-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CCCOc1ncccc1CN/C(=N\C)N1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is ZZUXRKLXEFKGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3.HI/c1-4-13-26-16-15(7-6-8-20-16)14-21-17(19-3)22-9-11-23(12-10-22)18(24)25-5-2;/h6-8H,4-5,9-14H2,1-3H3,(H,19,21);1H.
What are the key properties of ethyl 4-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
ethyl 4-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 491.37 g/mol, XLogP of 2.34, 6 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-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111163672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).