ethyl 4-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]butanoate;hydroiodide

C16H34IN3O2 — CID 111204189

IUPACethyl 4-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]butanoate;hydroiodide
SMILESCCN/C(=N\CCCC(=O)OCC)NC(C)CCC(C)C.I
InChIInChI=1S/C16H33N3O2.HI/c1-6-17-16(19-14(5)11-10-13(3)4)18-12-8-9-15(20)21-7-2;/h13-14H,6-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyBTKYFURKCDXLDM-UHFFFAOYSA-N
MW427.37 g/mol
LogP3.33
Rot. Bonds10

About ethyl 4-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]butanoate;hydroiodide

ethyl 4-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]butanoate;hydroiodide (PubChem CID 111204189) has the molecular formula C16H34IN3O2 and a molecular weight of 427.37 g/mol. Its IUPAC name is ethyl 4-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]butanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]butanoate;hydroiodide
PubChem CID111204189
Molecular FormulaC16H34IN3O2
Molecular Weight427.37 g/mol
Exact Mass427.17
IUPAC Nameethyl 4-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]butanoate;hydroiodide
SMILESCCN/C(=N\CCCC(=O)OCC)NC(C)CCC(C)C.I
InChIInChI=1S/C16H33N3O2.HI/c1-6-17-16(19-14(5)11-10-13(3)4)18-12-8-9-15(20)21-7-2;/h13-14H,6-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyBTKYFURKCDXLDM-UHFFFAOYSA-N
XLogP3.33
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 53.33
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'}

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Related Compounds

methyl 5-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]pentanoate
CID 111203144
ethyl 7-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]heptanoate;hydroiodide
CID 111234736
methyl 5-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]pentanoate
CID 111173701
ethyl 4-[[amino-(3-methylbutylamino)methylidene]amino]butanoate;hydroiodide
CID 111025588
ethyl 4-[[amino-(3-methylbutylamino)methylidene]amino]butanoate
CID 111025589
2-(2-ethoxyethyl)-1-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204107
1-ethyl-2-(5-methoxypentyl)-3-(5-methylhexan-2-yl)guanidine
CID 111204310
3-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]-N-propylpropanamide
CID 111204116
methyl 5-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]pentanoate
CID 111234359
methyl 3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propanoate;hydroiodide
CID 111195815
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204169
ethyl 4-[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide
CID 111392766

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]butanoate;hydroiodide?
The IUPAC name of ethyl 4-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]butanoate;hydroiodide (CID 111204189) is ethyl 4-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]butanoate;hydroiodide.
What is the SMILES notation for ethyl 4-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]butanoate;hydroiodide?
The canonical SMILES for ethyl 4-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]butanoate;hydroiodide is CCN/C(=N\CCCC(=O)OCC)NC(C)CCC(C)C.I.
What is the InChIKey of ethyl 4-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]butanoate;hydroiodide?
The InChIKey is BTKYFURKCDXLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O2.HI/c1-6-17-16(19-14(5)11-10-13(3)4)18-12-8-9-15(20)21-7-2;/h13-14H,6-12H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of ethyl 4-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]butanoate;hydroiodide?
ethyl 4-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]butanoate;hydroiodide has a molecular weight of 427.37 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]butanoate;hydroiodide is sourced from PubChem (CID 111204189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).