ethyl 4-[[N'-(3-amino-2,2-dimethyl-3-oxopropyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate

C16H31N5O3 — CID 111328854

IUPACethyl 4-[[N'-(3-amino-2,2-dimethyl-3-oxopropyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CC(C)(C)C(N)=O)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C16H31N5O3/c1-5-18-14(19-11-16(3,4)13(17)22)20-12-7-9-21(10-8-12)15(23)24-6-2/h12H,5-11H2,1-4H3,(H2,17,22)(H2,18,19,20)
InChIKeyCYBXNAXWSSZQEH-UHFFFAOYSA-N
MW341.46 g/mol
LogP0.67
Rot. Bonds6

About ethyl 4-[[N'-(3-amino-2,2-dimethyl-3-oxopropyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-(3-amino-2,2-dimethyl-3-oxopropyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111328854) has the molecular formula C16H31N5O3 and a molecular weight of 341.46 g/mol. Its IUPAC name is ethyl 4-[[N'-(3-amino-2,2-dimethyl-3-oxopropyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-(3-amino-2,2-dimethyl-3-oxopropyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111328854
Molecular FormulaC16H31N5O3
Molecular Weight341.46 g/mol
Exact Mass341.24
IUPAC Nameethyl 4-[[N'-(3-amino-2,2-dimethyl-3-oxopropyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CC(C)(C)C(N)=O)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C16H31N5O3/c1-5-18-14(19-11-16(3,4)13(17)22)20-12-7-9-21(10-8-12)15(23)24-6-2/h12H,5-11H2,1-4H3,(H2,17,22)(H2,18,19,20)
InChIKeyCYBXNAXWSSZQEH-UHFFFAOYSA-N
XLogP0.67
TPSA109.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[[N'-(3-amino-2,2-dimethyl-3-oxopropyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329776
3-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-2,2-dimethylpropanamide
CID 111318000
ethyl 4-[[N'-[2-(tert-butylamino)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111765907
3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111019734
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-ethyl-N'-[(1-methylcyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111765903
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-ethyl-N'-prop-2-ynylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111330091
ethyl 4-[[N-ethyl-N'-(3-methoxy-2-methyl-3-oxopropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328742
ethyl 4-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328736

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-(3-amino-2,2-dimethyl-3-oxopropyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-(3-amino-2,2-dimethyl-3-oxopropyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate (CID 111328854) is ethyl 4-[[N'-(3-amino-2,2-dimethyl-3-oxopropyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-(3-amino-2,2-dimethyl-3-oxopropyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-(3-amino-2,2-dimethyl-3-oxopropyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate is CCN/C(=N\CC(C)(C)C(N)=O)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N'-(3-amino-2,2-dimethyl-3-oxopropyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is CYBXNAXWSSZQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O3/c1-5-18-14(19-11-16(3,4)13(17)22)20-12-7-9-21(10-8-12)15(23)24-6-2/h12H,5-11H2,1-4H3,(H2,17,22)(H2,18,19,20).
What are the key properties of ethyl 4-[[N'-(3-amino-2,2-dimethyl-3-oxopropyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-(3-amino-2,2-dimethyl-3-oxopropyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 341.46 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-(3-amino-2,2-dimethyl-3-oxopropyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111328854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).