ethyl 1-[N'-methyl-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C24H33IN4O4 — CID 111157806

IUPACethyl 1-[N'-methyl-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCN(/C(=N/C)NCc2ccc(OCCOc3ccccc3)nc2)CC1.I
InChIInChI=1S/C24H32N4O4.HI/c1-3-30-23(29)20-11-13-28(14-12-20)24(25-2)27-18-19-9-10-22(26-17-19)32-16-15-31-21-7-5-4-6-8-21;/h4-10,17,20H,3,11-16,18H2,1-2H3,(H,25,27);1H
InChIKeyCCPLZYXGKVDVKV-UHFFFAOYSA-N
MW568.46 g/mol
LogP3.51
Rot. Bonds9

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

ethyl 1-[N'-methyl-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111157806) has the molecular formula C24H33IN4O4 and a molecular weight of 568.46 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111157806
Molecular FormulaC24H33IN4O4
Molecular Weight568.46 g/mol
Exact Mass568.15
IUPAC Nameethyl 1-[N'-methyl-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCN(/C(=N/C)NCc2ccc(OCCOc3ccccc3)nc2)CC1.I
InChIInChI=1S/C24H32N4O4.HI/c1-3-30-23(29)20-11-13-28(14-12-20)24(25-2)27-18-19-9-10-22(26-17-19)32-16-15-31-21-7-5-4-6-8-21;/h4-10,17,20H,3,11-16,18H2,1-2H3,(H,25,27);1H
InChIKeyCCPLZYXGKVDVKV-UHFFFAOYSA-N
XLogP3.51
TPSA85.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 1-[N-[(6-methoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157339
ethyl 1-[N'-methyl-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156200
ethyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155703
1-acetyl-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]piperidine-4-carboxamide
CID 47062766
ethyl 1-[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155721
methyl 1-[N-[(6-methoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252237
N'-methyl-4-phenoxy-N-[(6-propoxy-3-pyridinyl)methyl]piperidine-1-carboximidamide
CID 109425836
ethyl 1-[N'-methyl-N-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156645
ethyl 1-[N-[(1-benzylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157846
ethyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111977312
ethyl 1-[N-[(1-benzylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157847
N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111723247

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N'-methyl-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111157806) is ethyl 1-[N'-methyl-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N'-methyl-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N'-methyl-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCOC(=O)C1CCN(/C(=N/C)NCc2ccc(OCCOc3ccccc3)nc2)CC1.I.
What is the InChIKey of ethyl 1-[N'-methyl-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is CCPLZYXGKVDVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4.HI/c1-3-30-23(29)20-11-13-28(14-12-20)24(25-2)27-18-19-9-10-22(26-17-19)32-16-15-31-21-7-5-4-6-8-21;/h4-10,17,20H,3,11-16,18H2,1-2H3,(H,25,27);1H.
What are the key properties of ethyl 1-[N'-methyl-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
ethyl 1-[N'-methyl-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 568.46 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-methyl-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111157806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).