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

C18H28IN3O2 — CID 111252322

IUPACmethyl 1-[N'-methyl-N-[2-(3-methylphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCCc1cccc(C)c1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C18H27N3O2.HI/c1-14-5-4-6-15(13-14)7-10-20-18(19-2)21-11-8-16(9-12-21)17(22)23-3;/h4-6,13,16H,7-12H2,1-3H3,(H,19,20);1H
InChIKeyOQXOVVRKLUSNSK-UHFFFAOYSA-N
MW445.35 g/mol
LogP2.62
Rot. Bonds4

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

methyl 1-[N'-methyl-N-[2-(3-methylphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111252322) has the molecular formula C18H28IN3O2 and a molecular weight of 445.35 g/mol. Its IUPAC name is methyl 1-[N'-methyl-N-[2-(3-methylphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N'-methyl-N-[2-(3-methylphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111252322
Molecular FormulaC18H28IN3O2
Molecular Weight445.35 g/mol
Exact Mass445.12
IUPAC Namemethyl 1-[N'-methyl-N-[2-(3-methylphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCCc1cccc(C)c1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C18H27N3O2.HI/c1-14-5-4-6-15(13-14)7-10-20-18(19-2)21-11-8-16(9-12-21)17(22)23-3;/h4-6,13,16H,7-12H2,1-3H3,(H,19,20);1H
InChIKeyOQXOVVRKLUSNSK-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
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

ethyl 1-[N-[2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157375
methyl 1-[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253565
methyl 1-[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253585
ethyl 1-[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156585
methyl 1-[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255198
methyl 1-[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252147
methyl 1-[N-[3-(2,6-dimethylphenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252365
methyl 1-[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254556
methyl 1-[N'-methyl-N-[2-(2-methylphenoxy)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252882
N'-methyl-N-[2-(3-methylphenyl)ethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726240
methyl 1-[N-[2-[(2-chlorobenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254558
methyl 1-[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254557

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-methyl-N-[2-(3-methylphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N'-methyl-N-[2-(3-methylphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111252322) is methyl 1-[N'-methyl-N-[2-(3-methylphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N'-methyl-N-[2-(3-methylphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N'-methyl-N-[2-(3-methylphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is C/N=C(\NCCc1cccc(C)c1)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N'-methyl-N-[2-(3-methylphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is OQXOVVRKLUSNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2.HI/c1-14-5-4-6-15(13-14)7-10-20-18(19-2)21-11-8-16(9-12-21)17(22)23-3;/h4-6,13,16H,7-12H2,1-3H3,(H,19,20);1H.
What are the key properties of methyl 1-[N'-methyl-N-[2-(3-methylphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N'-methyl-N-[2-(3-methylphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 445.35 g/mol, XLogP of 2.62, 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-(3-methylphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111252322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).