methyl 1-[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C15H26IN5O2 — CID 111255198

IUPACmethyl 1-[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCCc1cnn(C)c1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C15H25N5O2.HI/c1-16-15(17-7-4-12-10-18-19(2)11-12)20-8-5-13(6-9-20)14(21)22-3;/h10-11,13H,4-9H2,1-3H3,(H,16,17);1H
InChIKeyCQIDWUPBMHNRMM-UHFFFAOYSA-N
MW435.31 g/mol
LogP1.04
Rot. Bonds4

About methyl 1-[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111255198) has the molecular formula C15H26IN5O2 and a molecular weight of 435.31 g/mol. Its IUPAC name is methyl 1-[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111255198
Molecular FormulaC15H26IN5O2
Molecular Weight435.31 g/mol
Exact Mass435.11
IUPAC Namemethyl 1-[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCCc1cnn(C)c1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C15H25N5O2.HI/c1-16-15(17-7-4-12-10-18-19(2)11-12)20-8-5-13(6-9-20)14(21)22-3;/h10-11,13H,4-9H2,1-3H3,(H,16,17);1H
InChIKeyCQIDWUPBMHNRMM-UHFFFAOYSA-N
XLogP1.04
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 51.04
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

4-ethoxy-N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111960514
methyl 1-[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253585
methyl 1-[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253565
methyl 1-[N'-methyl-N-[2-(3-methylphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252322
4-(furan-2-carbonyl)-N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111167439
methyl 1-[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252476
methyl 1-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254173
4-N-methyl-1-N-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-1,4-dicarboxamide
CID 51084807
methyl 1-[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252147
methyl 1-[N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254112
N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-phenylpiperazine-1-carboximidamide
CID 110961665
methyl 1-[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperidine-4-carboxylate
CID 111252477

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111255198) is methyl 1-[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is C/N=C(\NCCc1cnn(C)c1)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is CQIDWUPBMHNRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2.HI/c1-16-15(17-7-4-12-10-18-19(2)11-12)20-8-5-13(6-9-20)14(21)22-3;/h10-11,13H,4-9H2,1-3H3,(H,16,17);1H.
What are the key properties of methyl 1-[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 435.31 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111255198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).