methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propan-2-ylcarbamimidoyl]piperidine-4-carboxylate

C15H28N4O3 — CID 119139927

IUPACmethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propan-2-ylcarbamimidoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(/C(=N/CC(=O)N(C)C)NC(C)C)CC1
InChIInChI=1S/C15H28N4O3/c1-11(2)17-15(16-10-13(20)18(3)4)19-8-6-12(7-9-19)14(21)22-5/h11-12H,6-10H2,1-5H3,(H,16,17)
InChIKeyABHNSLDCVPSUBA-UHFFFAOYSA-N
MW312.41 g/mol
LogP0.31
Rot. Bonds4

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

methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propan-2-ylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 119139927) has the molecular formula C15H28N4O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propan-2-ylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propan-2-ylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID119139927
Molecular FormulaC15H28N4O3
Molecular Weight312.41 g/mol
Exact Mass312.22
IUPAC Namemethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propan-2-ylcarbamimidoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(/C(=N/CC(=O)N(C)C)NC(C)C)CC1
InChIInChI=1S/C15H28N4O3/c1-11(2)17-15(16-10-13(20)18(3)4)19-8-6-12(7-9-19)14(21)22-5/h11-12H,6-10H2,1-5H3,(H,16,17)
InChIKeyABHNSLDCVPSUBA-UHFFFAOYSA-N
XLogP0.31
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 50.31
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-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-4-carboxylate
CID 111253943
ethyl 1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111500114
ethyl 1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111500115
ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111500122
ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111500123
methyl 1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111500594
methyl 1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111500595
methyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 112018480
methyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 112018481
methyl 1-(4,5-dihydro-1H-imidazol-2-yl)piperidine-4-carboxylate
CID 91136339
ethyl 1-[5-[(N'-methylcarbamimidoyl)amino]pentanoyl]piperidine-4-carboxylate
CID 91416573
Methyl 1-[2-(carbamoylamino)propanoyl]piperidine-4-carboxylate
CID 43404807

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propan-2-ylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propan-2-ylcarbamimidoyl]piperidine-4-carboxylate (CID 119139927) is methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propan-2-ylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propan-2-ylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propan-2-ylcarbamimidoyl]piperidine-4-carboxylate is COC(=O)C1CCN(/C(=N/CC(=O)N(C)C)NC(C)C)CC1.
What is the InChIKey of methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propan-2-ylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is ABHNSLDCVPSUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O3/c1-11(2)17-15(16-10-13(20)18(3)4)19-8-6-12(7-9-19)14(21)22-5/h11-12H,6-10H2,1-5H3,(H,16,17).
What are the key properties of methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propan-2-ylcarbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propan-2-ylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 0.31, 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-(dimethylamino)-2-oxoethyl]-N-propan-2-ylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 119139927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).