methyl 1-[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C16H23ClIN3O2 — CID 111255122

IUPACmethyl 1-[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCc1ccc(Cl)cc1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C16H22ClN3O2.HI/c1-18-16(19-11-12-3-5-14(17)6-4-12)20-9-7-13(8-10-20)15(21)22-2;/h3-6,13H,7-11H2,1-2H3,(H,18,19);1H
InChIKeyQNUPWKOHECMJFE-UHFFFAOYSA-N
MW451.74 g/mol
LogP2.92
Rot. Bonds3

About methyl 1-[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111255122) has the molecular formula C16H23ClIN3O2 and a molecular weight of 451.74 g/mol. Its IUPAC name is methyl 1-[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111255122
Molecular FormulaC16H23ClIN3O2
Molecular Weight451.74 g/mol
Exact Mass451.05
IUPAC Namemethyl 1-[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCc1ccc(Cl)cc1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C16H22ClN3O2.HI/c1-18-16(19-11-12-3-5-14(17)6-4-12)20-9-7-13(8-10-20)15(21)22-2;/h3-6,13H,7-11H2,1-2H3,(H,18,19);1H
InChIKeyQNUPWKOHECMJFE-UHFFFAOYSA-N
XLogP2.92
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.74
LogP ≤ 52.92
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

methyl 1-[N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252162
methyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111977375
methyl 1-[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253577
methyl 1-[N'-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253386
methyl 1-[N'-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253871
methyl 1-[N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255070
N-[(4-chlorophenyl)methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111212084
methyl 1-[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254357
methyl 1-[N-[(6-methoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252237
methyl 1-[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111253439
methyl 1-[N-[[4-(furan-2-carbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252266
methyl 1-[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255138

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111255122) is methyl 1-[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is C/N=C(\NCc1ccc(Cl)cc1)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is QNUPWKOHECMJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2.HI/c1-18-16(19-11-12-3-5-14(17)6-4-12)20-9-7-13(8-10-20)15(21)22-2;/h3-6,13H,7-11H2,1-2H3,(H,18,19);1H.
What are the key properties of methyl 1-[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 451.74 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111255122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).