methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidine-4-carboxylate

C16H30N4O3 — CID 110037551

IUPACmethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(/C(=N/CC(=O)N(C)C)NCC(C)C)CC1
InChIInChI=1S/C16H30N4O3/c1-12(2)10-17-16(18-11-14(21)19(3)4)20-8-6-13(7-9-20)15(22)23-5/h12-13H,6-11H2,1-5H3,(H,17,18)
InChIKeyFDHRKXKKGYSCIF-UHFFFAOYSA-N
MW326.44 g/mol
LogP0.56
Rot. Bonds5

About methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidine-4-carboxylate

methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidine-4-carboxylate (PubChem CID 110037551) has the molecular formula C16H30N4O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidine-4-carboxylate
PubChem CID110037551
Molecular FormulaC16H30N4O3
Molecular Weight326.44 g/mol
Exact Mass326.23
IUPAC Namemethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(/C(=N/CC(=O)N(C)C)NCC(C)C)CC1
InChIInChI=1S/C16H30N4O3/c1-12(2)10-17-16(18-11-14(21)19(3)4)20-8-6-13(7-9-20)15(22)23-5/h12-13H,6-11H2,1-5H3,(H,17,18)
InChIKeyFDHRKXKKGYSCIF-UHFFFAOYSA-N
XLogP0.56
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 50.56
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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Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidine-4-carboxylate (CID 110037551) is methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidine-4-carboxylate is COC(=O)C1CCN(/C(=N/CC(=O)N(C)C)NCC(C)C)CC1.
What is the InChIKey of methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is FDHRKXKKGYSCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O3/c1-12(2)10-17-16(18-11-14(21)19(3)4)20-8-6-13(7-9-20)15(22)23-5/h12-13H,6-11H2,1-5H3,(H,17,18).
What are the key properties of methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 326.44 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 110037551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).