3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide

C16H33IN4O2 — CID 111958784

IUPAC3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC(C)C)N1CCC(OCC)CC1.I
InChIInChI=1S/C16H32N4O2.HI/c1-5-17-16(18-10-7-15(21)19-13(3)4)20-11-8-14(9-12-20)22-6-2;/h13-14H,5-12H2,1-4H3,(H,17,18)(H,19,21);1H
InChIKeyFPKKWCPVWOIMFE-UHFFFAOYSA-N
MW440.37 g/mol
LogP1.99
Rot. Bonds7

About 3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide

3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide (PubChem CID 111958784) has the molecular formula C16H33IN4O2 and a molecular weight of 440.37 g/mol. Its IUPAC name is 3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
PubChem CID111958784
Molecular FormulaC16H33IN4O2
Molecular Weight440.37 g/mol
Exact Mass440.16
IUPAC Name3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC(C)C)N1CCC(OCC)CC1.I
InChIInChI=1S/C16H32N4O2.HI/c1-5-17-16(18-10-7-15(21)19-13(3)4)20-11-8-14(9-12-20)22-6-2;/h13-14H,5-12H2,1-4H3,(H,17,18)(H,19,21);1H
InChIKeyFPKKWCPVWOIMFE-UHFFFAOYSA-N
XLogP1.99
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 109427886
methyl 5-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111959262
ethyl 1-[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994924
3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide
CID 111154267
methyl 5-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]pentanoate
CID 111959263
4-ethoxy-N-ethyl-N'-[3-(2-methylpropoxy)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111959036
N'-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111958492
N-butan-2-yl-3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]propanamide;hydroiodide
CID 109426535
methyl 1-[N'-[3-(butan-2-ylamino)-3-oxopropyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111252801
ethyl 4-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328441
N-butan-2-yl-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide
CID 111734817
3-[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 109486921

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide?
The IUPAC name of 3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide (CID 111958784) is 3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide?
The canonical SMILES for 3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide is CCN/C(=N\CCC(=O)NC(C)C)N1CCC(OCC)CC1.I.
What is the InChIKey of 3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide?
The InChIKey is FPKKWCPVWOIMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O2.HI/c1-5-17-16(18-10-7-15(21)19-13(3)4)20-11-8-14(9-12-20)22-6-2;/h13-14H,5-12H2,1-4H3,(H,17,18)(H,19,21);1H.
What are the key properties of 3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide?
3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide has a molecular weight of 440.37 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide is sourced from PubChem (CID 111958784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).