ethyl 4-[[N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate

C17H35N5O2 — CID 111329776

IUPACethyl 4-[[N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CC(C)(C)N(C)C)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C17H35N5O2/c1-7-18-15(19-13-17(3,4)21(5)6)20-14-9-11-22(12-10-14)16(23)24-8-2/h14H,7-13H2,1-6H3,(H2,18,19,20)
InChIKeyXLGNQVXVBGDQBR-UHFFFAOYSA-N
MW341.50 g/mol
LogP1.50
Rot. Bonds6

About ethyl 4-[[N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111329776) has the molecular formula C17H35N5O2 and a molecular weight of 341.50 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111329776
Molecular FormulaC17H35N5O2
Molecular Weight341.50 g/mol
Exact Mass341.28
IUPAC Nameethyl 4-[[N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CC(C)(C)N(C)C)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C17H35N5O2/c1-7-18-15(19-13-17(3,4)21(5)6)20-14-9-11-22(12-10-14)16(23)24-8-2/h14H,7-13H2,1-6H3,(H2,18,19,20)
InChIKeyXLGNQVXVBGDQBR-UHFFFAOYSA-N
XLogP1.50
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 51.50
H-Bond Donors ≤ 52
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

ethyl 4-[[N'-(3-amino-2,2-dimethyl-3-oxopropyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328854
ethyl 4-[[N'-[2-(tert-butylamino)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111765907
ethyl 4-[[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329212
ethyl 4-[[N'-(2-tert-butylsulfonylethyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111830625
ethyl 4-[[N'-[2-[cyclopentyl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111838356
ethyl 4-[[N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327522
ethyl 4-[(N-ethyl-N'-prop-2-ynylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111330091
ethyl 4-[[N'-[2-(cyclohexylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329714
ethyl 4-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329836
ethyl 4-[[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329465
ethyl 4-[[N'-[2-cyclohexyl-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327652
ethyl 4-[[N-ethyl-N'-(3-methoxy-2-methyl-3-oxopropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328742

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate (CID 111329776) is ethyl 4-[[N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate is CCN/C(=N\CC(C)(C)N(C)C)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is XLGNQVXVBGDQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O2/c1-7-18-15(19-13-17(3,4)21(5)6)20-14-9-11-22(12-10-14)16(23)24-8-2/h14H,7-13H2,1-6H3,(H2,18,19,20).
What are the key properties of ethyl 4-[[N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 341.50 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111329776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).