tert-butyl 7-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]heptanoate;hydroiodide

C20H35IN4O2 — CID 111826193

IUPACtert-butyl 7-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]heptanoate;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCCCCCCC(=O)OC(C)(C)C.I
InChIInChI=1S/C20H34N4O2.HI/c1-5-21-19(24-16-17-12-9-11-14-22-17)23-15-10-7-6-8-13-18(25)26-20(2,3)4;/h9,11-12,14H,5-8,10,13,15-16H2,1-4H3,(H2,21,23,24);1H
InChIKeyJTPXSUJEABQLTP-UHFFFAOYSA-N
MW490.43 g/mol
LogP4.05
Rot. Bonds10

About tert-butyl 7-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]heptanoate;hydroiodide

tert-butyl 7-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]heptanoate;hydroiodide (PubChem CID 111826193) has the molecular formula C20H35IN4O2 and a molecular weight of 490.43 g/mol. Its IUPAC name is tert-butyl 7-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]heptanoate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 7-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]heptanoate;hydroiodide
PubChem CID111826193
Molecular FormulaC20H35IN4O2
Molecular Weight490.43 g/mol
Exact Mass490.18
IUPAC Nametert-butyl 7-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]heptanoate;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCCCCCCC(=O)OC(C)(C)C.I
InChIInChI=1S/C20H34N4O2.HI/c1-5-21-19(24-16-17-12-9-11-14-22-17)23-15-10-7-6-8-13-18(25)26-20(2,3)4;/h9,11-12,14H,5-8,10,13,15-16H2,1-4H3,(H2,21,23,24);1H
InChIKeyJTPXSUJEABQLTP-UHFFFAOYSA-N
XLogP4.05
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 54.05
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

methyl 6-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide
CID 110969981
1-ethyl-3-(5-methoxypentyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968659
1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110970205
tert-butyl N-[3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111194709
1-ethyl-3-propyl-2-(pyridin-2-ylmethyl)guanidine
CID 110969500
1-(2-tert-butylsulfinylethyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111826235
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968461
methyl 6-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]hexanoate
CID 111194562
1-ethyl-3-[4-(N-methylanilino)butyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110967658
N-tert-butyl-2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 110969575
1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969833
tert-butyl N-[1-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide
CID 111828420

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]heptanoate;hydroiodide?
The IUPAC name of tert-butyl 7-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]heptanoate;hydroiodide (CID 111826193) is tert-butyl 7-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]heptanoate;hydroiodide.
What is the SMILES notation for tert-butyl 7-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]heptanoate;hydroiodide?
The canonical SMILES for tert-butyl 7-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]heptanoate;hydroiodide is CCN/C(=N\Cc1ccccn1)NCCCCCCC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl 7-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]heptanoate;hydroiodide?
The InChIKey is JTPXSUJEABQLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2.HI/c1-5-21-19(24-16-17-12-9-11-14-22-17)23-15-10-7-6-8-13-18(25)26-20(2,3)4;/h9,11-12,14H,5-8,10,13,15-16H2,1-4H3,(H2,21,23,24);1H.
What are the key properties of tert-butyl 7-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]heptanoate;hydroiodide?
tert-butyl 7-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]heptanoate;hydroiodide has a molecular weight of 490.43 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]heptanoate;hydroiodide is sourced from PubChem (CID 111826193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).