methyl 5-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]pentanoate

C15H29N3O2 — CID 111209842

IUPACmethyl 5-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]pentanoate
SMILESCCN/C(=N\CCCCC(=O)OC)N1CCC(C)CC1
InChIInChI=1S/C15H29N3O2/c1-4-16-15(18-11-8-13(2)9-12-18)17-10-6-5-7-14(19)20-3/h13H,4-12H2,1-3H3,(H,16,17)
InChIKeyQKQWQBYYIULOBR-UHFFFAOYSA-N
MW283.42 g/mol
LogP2.03
Rot. Bonds6

About methyl 5-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]pentanoate

methyl 5-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]pentanoate (PubChem CID 111209842) has the molecular formula C15H29N3O2 and a molecular weight of 283.42 g/mol. Its IUPAC name is methyl 5-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]pentanoate
PubChem CID111209842
Molecular FormulaC15H29N3O2
Molecular Weight283.42 g/mol
Exact Mass283.23
IUPAC Namemethyl 5-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]pentanoate
SMILESCCN/C(=N\CCCCC(=O)OC)N1CCC(C)CC1
InChIInChI=1S/C15H29N3O2/c1-4-16-15(18-11-8-13(2)9-12-18)17-10-6-5-7-14(19)20-3/h13H,4-12H2,1-3H3,(H,16,17)
InChIKeyQKQWQBYYIULOBR-UHFFFAOYSA-N
XLogP2.03
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

methyl 5-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]pentanoate
CID 111959263
methyl 5-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111959262
ethyl 1-[N-ethyl-N'-(5-methoxy-5-oxopentyl)carbamimidoyl]piperidine-4-carboxylate
CID 111157515
N-ethyl-N'-(3-methoxypropyl)-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111212086
methyl 6-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]hexanoate
CID 109442313
methyl 5-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]pentanoate
CID 111300333
methyl 5-[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]pentanoate;hydroiodide
CID 111746692
N-ethyl-4-methyl-N'-propylpiperidine-1-carboximidamide
CID 111211579
methyl 5-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]pentanoate;hydroiodide
CID 111723376
tert-butyl N-[3-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]propyl]carbamate
CID 111212217
methyl 7-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]heptanoate;hydroiodide
CID 111738108
N-ethyl-4-methyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111211580

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]pentanoate?
The IUPAC name of methyl 5-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]pentanoate (CID 111209842) is methyl 5-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]pentanoate.
What is the SMILES notation for methyl 5-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]pentanoate?
The canonical SMILES for methyl 5-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]pentanoate is CCN/C(=N\CCCCC(=O)OC)N1CCC(C)CC1.
What is the InChIKey of methyl 5-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]pentanoate?
The InChIKey is QKQWQBYYIULOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2/c1-4-16-15(18-11-8-13(2)9-12-18)17-10-6-5-7-14(19)20-3/h13H,4-12H2,1-3H3,(H,16,17).
What are the key properties of methyl 5-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]pentanoate?
methyl 5-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]pentanoate has a molecular weight of 283.42 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]pentanoate is sourced from PubChem (CID 111209842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).