methyl 1-[N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

C20H38N4O2 — CID 111253429

IUPACmethyl 1-[N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(/NCC(C)(C)N1CC(C)CC(C)C1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C20H38N4O2/c1-15-11-16(2)13-24(12-15)20(3,4)14-22-19(21-5)23-9-7-17(8-10-23)18(25)26-6/h15-17H,7-14H2,1-6H3,(H,21,22)
InChIKeyCQQOTXFXQQNCKB-UHFFFAOYSA-N
MW366.55 g/mol
LogP2.20
Rot. Bonds4

About methyl 1-[N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

methyl 1-[N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111253429) has the molecular formula C20H38N4O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is methyl 1-[N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111253429
Molecular FormulaC20H38N4O2
Molecular Weight366.55 g/mol
Exact Mass366.30
IUPAC Namemethyl 1-[N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(/NCC(C)(C)N1CC(C)CC(C)C1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C20H38N4O2/c1-15-11-16(2)13-24(12-15)20(3,4)14-22-19(21-5)23-9-7-17(8-10-23)18(25)26-6/h15-17H,7-14H2,1-6H3,(H,21,22)
InChIKeyCQQOTXFXQQNCKB-UHFFFAOYSA-N
XLogP2.20
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[N'-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate
CID 119131162
methyl 1-[N-(5,5-dimethylhexyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111255267
methyl 1-[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111254125
methyl 1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide
CID 111253226
methyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 119131071
methyl 1-[N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252969
ethyl 1-[N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157413
methyl 1-[N-(2-bromoprop-2-enyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 119131156
N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443815
methyl 1-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254688
methyl 1-[N-(1-adamantylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252570
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-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (CID 111253429) is methyl 1-[N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is C/N=C(/NCC(C)(C)N1CC(C)CC(C)C1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is CQQOTXFXQQNCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O2/c1-15-11-16(2)13-24(12-15)20(3,4)14-22-19(21-5)23-9-7-17(8-10-23)18(25)26-6/h15-17H,7-14H2,1-6H3,(H,21,22).
What are the key properties of methyl 1-[N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 366.55 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111253429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).