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

C18H28IN3O2 — CID 111253186

IUPACmethyl 1-[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCC(C)c1ccccc1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C18H27N3O2.HI/c1-14(15-7-5-4-6-8-15)13-20-18(19-2)21-11-9-16(10-12-21)17(22)23-3;/h4-8,14,16H,9-13H2,1-3H3,(H,19,20);1H
InChIKeyMEXXFPXNCLPYTH-UHFFFAOYSA-N
MW445.35 g/mol
LogP2.87
Rot. Bonds4

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

methyl 1-[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111253186) has the molecular formula C18H28IN3O2 and a molecular weight of 445.35 g/mol. Its IUPAC name is methyl 1-[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111253186
Molecular FormulaC18H28IN3O2
Molecular Weight445.35 g/mol
Exact Mass445.12
IUPAC Namemethyl 1-[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCC(C)c1ccccc1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C18H27N3O2.HI/c1-14(15-7-5-4-6-8-15)13-20-18(19-2)21-11-9-16(10-12-21)17(22)23-3;/h4-8,14,16H,9-13H2,1-3H3,(H,19,20);1H
InChIKeyMEXXFPXNCLPYTH-UHFFFAOYSA-N
XLogP2.87
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-phenylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111958540
methyl 1-[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254519
methyl 1-[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254715
methyl 1-[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl]piperidine-4-carboxylate
CID 8754473
methyl 1-[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252666
ethyl 1-[N-[2-(3,4-difluorophenyl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111500120
methyl 1-[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253175
methyl 1-[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255138
methyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111252211
methyl 1-[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254898
methyl 1-[N'-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253806
methyl 1-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254688

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111253186) is methyl 1-[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide is C/N=C(\NCC(C)c1ccccc1)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is MEXXFPXNCLPYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2.HI/c1-14(15-7-5-4-6-8-15)13-20-18(19-2)21-11-9-16(10-12-21)17(22)23-3;/h4-8,14,16H,9-13H2,1-3H3,(H,19,20);1H.
What are the key properties of methyl 1-[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 445.35 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111253186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).