ethyl 4-[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C18H29IN6O3 — CID 111162889

IUPACethyl 4-[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCN(/C(=N/C)NCCC(=O)Nc2cccc(C)n2)CC1.I
InChIInChI=1S/C18H28N6O3.HI/c1-4-27-18(26)24-12-10-23(11-13-24)17(19-3)20-9-8-16(25)22-15-7-5-6-14(2)21-15;/h5-7H,4,8-13H2,1-3H3,(H,19,20)(H,21,22,25);1H
InChIKeyOOTFLFZIRMLKPA-UHFFFAOYSA-N
MW504.37 g/mol
LogP1.69
Rot. Bonds5

About ethyl 4-[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

ethyl 4-[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111162889) has the molecular formula C18H29IN6O3 and a molecular weight of 504.37 g/mol. Its IUPAC name is ethyl 4-[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111162889
Molecular FormulaC18H29IN6O3
Molecular Weight504.37 g/mol
Exact Mass504.13
IUPAC Nameethyl 4-[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCN(/C(=N/C)NCCC(=O)Nc2cccc(C)n2)CC1.I
InChIInChI=1S/C18H28N6O3.HI/c1-4-27-18(26)24-12-10-23(11-13-24)17(19-3)20-9-8-16(25)22-15-7-5-6-14(2)21-15;/h5-7H,4,8-13H2,1-3H3,(H,19,20)(H,21,22,25);1H
InChIKeyOOTFLFZIRMLKPA-UHFFFAOYSA-N
XLogP1.69
TPSA99.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.37
LogP ≤ 51.69
H-Bond Donors ≤ 52
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'}

Analyze ethyl 4-[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 109451299
ethyl 4-[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163413
ethyl 4-[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163268
3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 110983020
3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 110983021
3-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111890816
ethyl 4-[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111164113
3-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111074265
3-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111568144
N-(6-methyl-2-pyridinyl)-3-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111393912
ethyl 4-[N-[2-(3-fluorophenoxy)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162981
3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 110942643

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111162889) is ethyl 4-[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CCOC(=O)N1CCN(/C(=N/C)NCCC(=O)Nc2cccc(C)n2)CC1.I.
What is the InChIKey of ethyl 4-[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is OOTFLFZIRMLKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O3.HI/c1-4-27-18(26)24-12-10-23(11-13-24)17(19-3)20-9-8-16(25)22-15-7-5-6-14(2)21-15;/h5-7H,4,8-13H2,1-3H3,(H,19,20)(H,21,22,25);1H.
What are the key properties of ethyl 4-[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
ethyl 4-[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 504.37 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111162889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).