methyl 5-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]pentanoate;hydroiodide

C17H32IN3O2 — CID 111208209

IUPACmethyl 5-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]pentanoate;hydroiodide
SMILESCCN/C(=N\CCCCC(=O)OC)NCCC1=CCCCC1.I
InChIInChI=1S/C17H31N3O2.HI/c1-3-18-17(19-13-8-7-11-16(21)22-2)20-14-12-15-9-5-4-6-10-15;/h9H,3-8,10-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyJFVNCESVBQXYFG-UHFFFAOYSA-N
MW437.37 g/mol
LogP3.39
Rot. Bonds9

About methyl 5-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]pentanoate;hydroiodide

methyl 5-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]pentanoate;hydroiodide (PubChem CID 111208209) has the molecular formula C17H32IN3O2 and a molecular weight of 437.37 g/mol. Its IUPAC name is methyl 5-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]pentanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]pentanoate;hydroiodide
PubChem CID111208209
Molecular FormulaC17H32IN3O2
Molecular Weight437.37 g/mol
Exact Mass437.15
IUPAC Namemethyl 5-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]pentanoate;hydroiodide
SMILESCCN/C(=N\CCCCC(=O)OC)NCCC1=CCCCC1.I
InChIInChI=1S/C17H31N3O2.HI/c1-3-18-17(19-13-8-7-11-16(21)22-2)20-14-12-15-9-5-4-6-10-15;/h9H,3-8,10-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyJFVNCESVBQXYFG-UHFFFAOYSA-N
XLogP3.39
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 53.39
H-Bond Donors ≤ 52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 5-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]pentanoate;hydroiodide with MolForge

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111209143
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111769614
methyl 5-[2-(cyclohexen-1-yl)ethylcarbamoylamino]pentanoate
CID 60591326
1-[2-(cyclohexen-1-yl)ethyl]-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine;hydroiodide
CID 111559121
methyl 3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]-2-methylpropanoate
CID 111208979
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111209482
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine
CID 111209754
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111605564
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111209160
methyl 6-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]hexanoate
CID 111170057
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111209199
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111208311

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]pentanoate;hydroiodide?
The IUPAC name of methyl 5-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]pentanoate;hydroiodide (CID 111208209) is methyl 5-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]pentanoate;hydroiodide.
What is the SMILES notation for methyl 5-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]pentanoate;hydroiodide?
The canonical SMILES for methyl 5-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]pentanoate;hydroiodide is CCN/C(=N\CCCCC(=O)OC)NCCC1=CCCCC1.I.
What is the InChIKey of methyl 5-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]pentanoate;hydroiodide?
The InChIKey is JFVNCESVBQXYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O2.HI/c1-3-18-17(19-13-8-7-11-16(21)22-2)20-14-12-15-9-5-4-6-10-15;/h9H,3-8,10-14H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of methyl 5-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]pentanoate;hydroiodide?
methyl 5-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]pentanoate;hydroiodide has a molecular weight of 437.37 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]pentanoate;hydroiodide is sourced from PubChem (CID 111208209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).