methyl 5-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]pentanoate;hydroiodide

C16H32IN3O3 — CID 111959262

IUPACmethyl 5-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
SMILESCCN/C(=N\CCCCC(=O)OC)N1CCC(OCC)CC1.I
InChIInChI=1S/C16H31N3O3.HI/c1-4-17-16(18-11-7-6-8-15(20)21-3)19-12-9-14(10-13-19)22-5-2;/h14H,4-13H2,1-3H3,(H,17,18);1H
InChIKeyQNNMCEBICARNOW-UHFFFAOYSA-N
MW441.35 g/mol
LogP2.41
Rot. Bonds8

About methyl 5-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]pentanoate;hydroiodide

methyl 5-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]pentanoate;hydroiodide (PubChem CID 111959262) has the molecular formula C16H32IN3O3 and a molecular weight of 441.35 g/mol. Its IUPAC name is methyl 5-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]pentanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
PubChem CID111959262
Molecular FormulaC16H32IN3O3
Molecular Weight441.35 g/mol
Exact Mass441.15
IUPAC Namemethyl 5-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
SMILESCCN/C(=N\CCCCC(=O)OC)N1CCC(OCC)CC1.I
InChIInChI=1S/C16H31N3O3.HI/c1-4-17-16(18-11-7-6-8-15(20)21-3)19-12-9-14(10-13-19)22-5-2;/h14H,4-13H2,1-3H3,(H,17,18);1H
InChIKeyQNNMCEBICARNOW-UHFFFAOYSA-N
XLogP2.41
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

methyl 5-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]pentanoate
CID 111959263
methyl 5-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]pentanoate
CID 111209842
ethyl 1-[N-ethyl-N'-(5-methoxy-5-oxopentyl)carbamimidoyl]piperidine-4-carboxylate
CID 111157515
methyl 5-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]pentanoate
CID 111960285
3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111958784
N'-[3-(dipropylamino)propyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111960246
methyl 6-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]hexanoate
CID 109442313
methyl 7-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]heptanoate;hydroiodide
CID 111738108
4-ethoxy-N-ethyl-N'-[3-(2-methylpropoxy)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111959036
methyl 5-[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]pentanoate;hydroiodide
CID 111746692
methyl 5-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]pentanoate;hydroiodide
CID 111723376
4-ethoxy-N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]piperidine-1-carboximidamide;hydroiodide
CID 111960894

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]pentanoate;hydroiodide?
The IUPAC name of methyl 5-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]pentanoate;hydroiodide (CID 111959262) is methyl 5-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]pentanoate;hydroiodide.
What is the SMILES notation for methyl 5-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]pentanoate;hydroiodide?
The canonical SMILES for methyl 5-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]pentanoate;hydroiodide is CCN/C(=N\CCCCC(=O)OC)N1CCC(OCC)CC1.I.
What is the InChIKey of methyl 5-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]pentanoate;hydroiodide?
The InChIKey is QNNMCEBICARNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3.HI/c1-4-17-16(18-11-7-6-8-15(20)21-3)19-12-9-14(10-13-19)22-5-2;/h14H,4-13H2,1-3H3,(H,17,18);1H.
What are the key properties of methyl 5-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]pentanoate;hydroiodide?
methyl 5-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]pentanoate;hydroiodide has a molecular weight of 441.35 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]pentanoate;hydroiodide is sourced from PubChem (CID 111959262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).