methyl 6-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide

C16H27IN4O2 — CID 110969981

IUPACmethyl 6-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCCCCCC(=O)OC.I
InChIInChI=1S/C16H26N4O2.HI/c1-3-17-16(20-13-14-9-6-8-11-18-14)19-12-7-4-5-10-15(21)22-2;/h6,8-9,11H,3-5,7,10,12-13H2,1-2H3,(H2,17,19,20);1H
InChIKeyPWYWEJCLQHJLDB-UHFFFAOYSA-N
MW434.32 g/mol
LogP2.49
Rot. Bonds9

About methyl 6-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide

methyl 6-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide (PubChem CID 110969981) has the molecular formula C16H27IN4O2 and a molecular weight of 434.32 g/mol. Its IUPAC name is methyl 6-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 6-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide
PubChem CID110969981
Molecular FormulaC16H27IN4O2
Molecular Weight434.32 g/mol
Exact Mass434.12
IUPAC Namemethyl 6-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCCCCCC(=O)OC.I
InChIInChI=1S/C16H26N4O2.HI/c1-3-17-16(20-13-14-9-6-8-11-18-14)19-12-7-4-5-10-15(21)22-2;/h6,8-9,11H,3-5,7,10,12-13H2,1-2H3,(H2,17,19,20);1H
InChIKeyPWYWEJCLQHJLDB-UHFFFAOYSA-N
XLogP2.49
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 52.49
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'}

Analyze methyl 6-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide with MolForge

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Related Compounds

tert-butyl 7-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111826193
1-ethyl-3-(5-methoxypentyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968659
methyl 6-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]hexanoate
CID 111194562
methyl 6-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111218132
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968461
1-ethyl-3-propyl-2-(pyridin-2-ylmethyl)guanidine
CID 110969500
methyl 7-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate
CID 111851222
1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110970205
methyl 7-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111556753
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110968286
1-ethyl-3-[4-(N-methylanilino)butyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110967658
1-ethyl-3-[3-(3-methoxyphenoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111790373

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide?
The IUPAC name of methyl 6-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide (CID 110969981) is methyl 6-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide.
What is the SMILES notation for methyl 6-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide?
The canonical SMILES for methyl 6-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide is CCN/C(=N\Cc1ccccn1)NCCCCCC(=O)OC.I.
What is the InChIKey of methyl 6-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide?
The InChIKey is PWYWEJCLQHJLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2.HI/c1-3-17-16(20-13-14-9-6-8-11-18-14)19-12-7-4-5-10-15(21)22-2;/h6,8-9,11H,3-5,7,10,12-13H2,1-2H3,(H2,17,19,20);1H.
What are the key properties of methyl 6-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide?
methyl 6-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide has a molecular weight of 434.32 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide is sourced from PubChem (CID 110969981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).