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

C17H28IN5O2 — CID 111788506

IUPACethyl 4-[[N'-methyl-N-[(3-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCc2ncccc2C)CC1.I
InChIInChI=1S/C17H27N5O2.HI/c1-4-24-17(23)22-10-7-14(8-11-22)21-16(18-3)20-12-15-13(2)6-5-9-19-15;/h5-6,9,14H,4,7-8,10-12H2,1-3H3,(H2,18,20,21);1H
InChIKeyIVJWNTLOOVLUIM-UHFFFAOYSA-N
MW461.35 g/mol
LogP2.29
Rot. Bonds4

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

ethyl 4-[[N'-methyl-N-[(3-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111788506) has the molecular formula C17H28IN5O2 and a molecular weight of 461.35 g/mol. Its IUPAC name is ethyl 4-[[N'-methyl-N-[(3-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-methyl-N-[(3-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111788506
Molecular FormulaC17H28IN5O2
Molecular Weight461.35 g/mol
Exact Mass461.13
IUPAC Nameethyl 4-[[N'-methyl-N-[(3-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCc2ncccc2C)CC1.I
InChIInChI=1S/C17H27N5O2.HI/c1-4-24-17(23)22-10-7-14(8-11-22)21-16(18-3)20-12-15-13(2)6-5-9-19-15;/h5-6,9,14H,4,7-8,10-12H2,1-3H3,(H2,18,20,21);1H
InChIKeyIVJWNTLOOVLUIM-UHFFFAOYSA-N
XLogP2.29
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 52.29
H-Bond Donors ≤ 52
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

ethyl 4-[[N-ethyl-N'-[(3-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111788500
ethyl 4-[[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329982
ethyl 4-[(N-benzyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328198
tert-butyl 3-[[N'-methyl-N-[(3-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465555
ethyl 4-[[N'-methyl-N-(quinolin-4-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111968839
ethyl 4-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327294
ethyl 4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330086
ethyl 4-[[N'-methyl-N-(2-quinolin-8-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329525
ethyl 4-[[N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329876
ethyl 4-[[N-[(4-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327855
ethyl 4-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327230
ethyl 4-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327873

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-methyl-N-[(3-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-methyl-N-[(3-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111788506) is ethyl 4-[[N'-methyl-N-[(3-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-methyl-N-[(3-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-methyl-N-[(3-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(=N/C)NCc2ncccc2C)CC1.I.
What is the InChIKey of ethyl 4-[[N'-methyl-N-[(3-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is IVJWNTLOOVLUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2.HI/c1-4-24-17(23)22-10-7-14(8-11-22)21-16(18-3)20-12-15-13(2)6-5-9-19-15;/h5-6,9,14H,4,7-8,10-12H2,1-3H3,(H2,18,20,21);1H.
What are the key properties of ethyl 4-[[N'-methyl-N-[(3-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-methyl-N-[(3-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 461.35 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-methyl-N-[(3-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111788506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).