methyl 5-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide

C18H36IN3O3 — CID 111575678

IUPACmethyl 5-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
SMILESCCN/C(=N\CCCCC(=O)OC)NCCOC1CCCCCC1.I
InChIInChI=1S/C18H35N3O3.HI/c1-3-19-18(20-13-9-8-12-17(22)23-2)21-14-15-24-16-10-6-4-5-7-11-16;/h16H,3-15H2,1-2H3,(H2,19,20,21);1H
InChIKeyQFPZNEGQEDFJPE-UHFFFAOYSA-N
MW469.41 g/mol
LogP3.24
Rot. Bonds10

About methyl 5-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide

methyl 5-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide (PubChem CID 111575678) has the molecular formula C18H36IN3O3 and a molecular weight of 469.41 g/mol. Its IUPAC name is methyl 5-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
PubChem CID111575678
Molecular FormulaC18H36IN3O3
Molecular Weight469.41 g/mol
Exact Mass469.18
IUPAC Namemethyl 5-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
SMILESCCN/C(=N\CCCCC(=O)OC)NCCOC1CCCCCC1.I
InChIInChI=1S/C18H35N3O3.HI/c1-3-19-18(20-13-9-8-12-17(22)23-2)21-14-15-24-16-10-6-4-5-7-11-16;/h16H,3-15H2,1-2H3,(H2,19,20,21);1H
InChIKeyQFPZNEGQEDFJPE-UHFFFAOYSA-N
XLogP3.24
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 53.24
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-(2-cycloheptyloxyethyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine
CID 111575637
methyl 6-[[(cyclohexylamino)-(ethylamino)methylidene]amino]hexanoate;hydroiodide
CID 110958462
methyl 5-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111895746
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111397135
methyl 6-[[butylamino(ethylamino)methylidene]amino]hexanoate;hydroiodide
CID 111150591
methyl 7-[[ethylamino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide
CID 110979152
3-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111397142
methyl 3-[[N'-(4-cyclopentylbutyl)-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111608709
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111519118
methyl 3-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111575968
methyl 5-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111391910
2-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111576026

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide?
The IUPAC name of methyl 5-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide (CID 111575678) is methyl 5-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide.
What is the SMILES notation for methyl 5-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide?
The canonical SMILES for methyl 5-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide is CCN/C(=N\CCCCC(=O)OC)NCCOC1CCCCCC1.I.
What is the InChIKey of methyl 5-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide?
The InChIKey is QFPZNEGQEDFJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O3.HI/c1-3-19-18(20-13-9-8-12-17(22)23-2)21-14-15-24-16-10-6-4-5-7-11-16;/h16H,3-15H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of methyl 5-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide?
methyl 5-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide has a molecular weight of 469.41 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide is sourced from PubChem (CID 111575678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).