ethyl 4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butanoate;hydroiodide

C13H26IN3O2 — CID 111025639

IUPACethyl 4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butanoate;hydroiodide
SMILESCCOC(=O)CCC/N=C(\N)N1CCCC(C)C1.I
InChIInChI=1S/C13H25N3O2.HI/c1-3-18-12(17)7-4-8-15-13(14)16-9-5-6-11(2)10-16;/h11H,3-10H2,1-2H3,(H2,14,15);1H
InChIKeyPOHRFQCJCCAQQJ-UHFFFAOYSA-N
MW383.27 g/mol
LogP1.99
Rot. Bonds5

About ethyl 4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butanoate;hydroiodide

ethyl 4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butanoate;hydroiodide (PubChem CID 111025639) has the molecular formula C13H26IN3O2 and a molecular weight of 383.27 g/mol. Its IUPAC name is ethyl 4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butanoate;hydroiodide
PubChem CID111025639
Molecular FormulaC13H26IN3O2
Molecular Weight383.27 g/mol
Exact Mass383.11
IUPAC Nameethyl 4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butanoate;hydroiodide
SMILESCCOC(=O)CCC/N=C(\N)N1CCCC(C)C1.I
InChIInChI=1S/C13H25N3O2.HI/c1-3-18-12(17)7-4-8-15-13(14)16-9-5-6-11(2)10-16;/h11H,3-10H2,1-2H3,(H2,14,15);1H
InChIKeyPOHRFQCJCCAQQJ-UHFFFAOYSA-N
XLogP1.99
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 51.99
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate
CID 111025670
N'-(3-methoxypropyl)-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 91642293
N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-methylpiperidine-1-carboximidamide
CID 111810724
3-methyl-N'-[4-(3-methylpiperidin-1-yl)butyl]piperidine-1-carboximidamide
CID 111060279
N'-[4-(2-methoxyethoxy)butyl]-3-methylpiperidine-1-carboximidamide
CID 111095284
N'-[4-(diethylamino)butyl]-3-methylpiperidine-1-carboximidamide
CID 111060005
3-methyl-N'-[3-(4-methylpiperidin-1-yl)propyl]piperidine-1-carboximidamide
CID 111034873
tert-butyl N-[4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butyl]carbamate
CID 110026921
N'-[7-(dimethylamino)heptyl]-3-methylpiperidine-1-carboximidamide
CID 111084919
(3R)-3-methyl-N'-(2-methylsulfanylethyl)piperidine-1-carboximidamide
CID 100673266
3-methyl-N'-[3-(oxan-4-ylmethoxy)propyl]piperidine-1-carboximidamide
CID 111818472
N'-[2-(diethylamino)ethyl]-3-methylpiperidine-1-carboximidamide
CID 111022707

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butanoate;hydroiodide?
The IUPAC name of ethyl 4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butanoate;hydroiodide (CID 111025639) is ethyl 4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butanoate;hydroiodide.
What is the SMILES notation for ethyl 4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butanoate;hydroiodide?
The canonical SMILES for ethyl 4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butanoate;hydroiodide is CCOC(=O)CCC/N=C(\N)N1CCCC(C)C1.I.
What is the InChIKey of ethyl 4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butanoate;hydroiodide?
The InChIKey is POHRFQCJCCAQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2.HI/c1-3-18-12(17)7-4-8-15-13(14)16-9-5-6-11(2)10-16;/h11H,3-10H2,1-2H3,(H2,14,15);1H.
What are the key properties of ethyl 4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butanoate;hydroiodide?
ethyl 4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butanoate;hydroiodide has a molecular weight of 383.27 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butanoate;hydroiodide is sourced from PubChem (CID 111025639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).