ethyl 1-[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide

C20H32IN5O2 — CID 110992934

IUPACethyl 1-[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCc2ccc(N3CCCC3)nc2)C1.I
InChIInChI=1S/C20H31N5O2.HI/c1-3-27-19(26)17-7-6-12-25(15-17)20(21-2)23-14-16-8-9-18(22-13-16)24-10-4-5-11-24;/h8-9,13,17H,3-7,10-12,14-15H2,1-2H3,(H,21,23);1H
InChIKeyVSNCVLASJTVWKK-UHFFFAOYSA-N
MW501.41 g/mol
LogP2.65
Rot. Bonds5

About ethyl 1-[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide

ethyl 1-[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110992934) has the molecular formula C20H32IN5O2 and a molecular weight of 501.41 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110992934
Molecular FormulaC20H32IN5O2
Molecular Weight501.41 g/mol
Exact Mass501.16
IUPAC Nameethyl 1-[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCc2ccc(N3CCCC3)nc2)C1.I
InChIInChI=1S/C20H31N5O2.HI/c1-3-27-19(26)17-7-6-12-25(15-17)20(21-2)23-14-16-8-9-18(22-13-16)24-10-4-5-11-24;/h8-9,13,17H,3-7,10-12,14-15H2,1-2H3,(H,21,23);1H
InChIKeyVSNCVLASJTVWKK-UHFFFAOYSA-N
XLogP2.65
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.41
LogP ≤ 52.65
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 1-[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110992948
ethyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993101
ethyl 1-[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993678
ethyl 1-[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993724
ethyl 1-[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993238
ethyl 1-[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994834
ethyl 1-[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993679
ethyl 1-[N'-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993664
ethyl 1-[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994248
ethyl 1-[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993732
ethyl 1-[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155316
ethyl 1-[N'-methyl-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993084

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110992934) is ethyl 1-[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCOC(=O)C1CCCN(/C(=N/C)NCc2ccc(N3CCCC3)nc2)C1.I.
What is the InChIKey of ethyl 1-[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is VSNCVLASJTVWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2.HI/c1-3-27-19(26)17-7-6-12-25(15-17)20(21-2)23-14-16-8-9-18(22-13-16)24-10-4-5-11-24;/h8-9,13,17H,3-7,10-12,14-15H2,1-2H3,(H,21,23);1H.
What are the key properties of ethyl 1-[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 501.41 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110992934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).