tert-butyl 2-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

C18H37IN4O3 — CID 110974142

IUPACtert-butyl 2-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC1CCCCN1C(=O)OC(C)(C)C)NCCCOC.I
InChIInChI=1S/C18H36N4O3.HI/c1-6-19-16(20-11-9-13-24-5)21-14-15-10-7-8-12-22(15)17(23)25-18(2,3)4;/h15H,6-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyKAKHBEMCLLQJOI-UHFFFAOYSA-N
MW484.42 g/mol
LogP2.99
Rot. Bonds7

About tert-butyl 2-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 2-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 110974142) has the molecular formula C18H37IN4O3 and a molecular weight of 484.42 g/mol. Its IUPAC name is tert-butyl 2-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 2-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID110974142
Molecular FormulaC18H37IN4O3
Molecular Weight484.42 g/mol
Exact Mass484.19
IUPAC Nametert-butyl 2-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC1CCCCN1C(=O)OC(C)(C)C)NCCCOC.I
InChIInChI=1S/C18H36N4O3.HI/c1-6-19-16(20-11-9-13-24-5)21-14-15-10-7-8-12-22(15)17(23)25-18(2,3)4;/h15H,6-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyKAKHBEMCLLQJOI-UHFFFAOYSA-N
XLogP2.99
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.42
LogP ≤ 52.99
H-Bond Donors ≤ 52
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

1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111759112
1-ethyl-3-(3-methoxypropyl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 110976863
tert-butyl 2-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111748244
tert-butyl 2-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111930006
tert-butyl 2-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]piperidine-1-carboxylate
CID 111700485
tert-butyl 2-[[[amino(propylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111085901
tert-butyl 2-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111945434
tert-butyl 2-[(5-methoxypentanoylamino)methyl]piperidine-1-carboxylate
CID 86872245
tert-butyl 3-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 110939622
tert-butyl 2-[[bis(dimethylamino)methylideneamino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111085918
tert-butyl 4-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111391813
tert-butyl 4-[3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 110976406

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 2-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 110974142) is tert-butyl 2-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 2-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 2-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\CC1CCCCN1C(=O)OC(C)(C)C)NCCCOC.I.
What is the InChIKey of tert-butyl 2-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is KAKHBEMCLLQJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O3.HI/c1-6-19-16(20-11-9-13-24-5)21-14-15-10-7-8-12-22(15)17(23)25-18(2,3)4;/h15H,6-14H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of tert-butyl 2-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 2-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 484.42 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 110974142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).