methyl 1-[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C16H28IN5O2 — CID 111254894

IUPACmethyl 1-[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCC(C)Cn1cccn1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C16H27N5O2.HI/c1-13(12-21-8-4-7-19-21)11-18-16(17-2)20-9-5-14(6-10-20)15(22)23-3;/h4,7-8,13-14H,5-6,9-12H2,1-3H3,(H,17,18);1H
InChIKeyPDQRYFNNICYDNY-UHFFFAOYSA-N
MW449.34 g/mol
LogP1.60
Rot. Bonds5

About methyl 1-[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111254894) has the molecular formula C16H28IN5O2 and a molecular weight of 449.34 g/mol. Its IUPAC name is methyl 1-[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111254894
Molecular FormulaC16H28IN5O2
Molecular Weight449.34 g/mol
Exact Mass449.13
IUPAC Namemethyl 1-[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCC(C)Cn1cccn1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C16H27N5O2.HI/c1-13(12-21-8-4-7-19-21)11-18-16(17-2)20-9-5-14(6-10-20)15(22)23-3;/h4,7-8,13-14H,5-6,9-12H2,1-3H3,(H,17,18);1H
InChIKeyPDQRYFNNICYDNY-UHFFFAOYSA-N
XLogP1.60
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 51.60
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

methyl 1-[N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111253809
methyl 1-[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253186
N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448801
methyl 1-[N-ethyl-N'-(2-pyrazol-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111255305
N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377065
4-(1-hydroxyethyl)-N-(2-methyl-3-pyrazol-1-ylpropyl)piperidine-1-carboxamide
CID 111438395
N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748956
methyl 1-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254688
methyl 1-[N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 119139589
methyl 1-[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255294
4-(cyclopropanecarbonyl)-N-(2-methyl-3-pyrazol-1-ylpropyl)-1,4-diazepane-1-carboxamide
CID 86802773
methyl 1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide
CID 111253226

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111254894) is methyl 1-[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide is C/N=C(\NCC(C)Cn1cccn1)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is PDQRYFNNICYDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2.HI/c1-13(12-21-8-4-7-19-21)11-18-16(17-2)20-9-5-14(6-10-20)15(22)23-3;/h4,7-8,13-14H,5-6,9-12H2,1-3H3,(H,17,18);1H.
What are the key properties of methyl 1-[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 449.34 g/mol, XLogP of 1.60, 5 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-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111254894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).