propan-2-yl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propanoate;hydroiodide

C12H24IN3O2 — CID 136925787

IUPACpropan-2-yl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propanoate;hydroiodide
SMILESC=CCN/C(=N/CCC(=O)OC(C)C)NCC.I
InChIInChI=1S/C12H23N3O2.HI/c1-5-8-14-12(13-6-2)15-9-7-11(16)17-10(3)4;/h5,10H,1,6-9H2,2-4H3,(H2,13,14,15);1H
InChIKeyBTICMASTFQTYMJ-UHFFFAOYSA-N
MW369.25 g/mol
LogP1.69
Rot. Bonds7

About propan-2-yl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propanoate;hydroiodide

propan-2-yl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propanoate;hydroiodide (PubChem CID 136925787) has the molecular formula C12H24IN3O2 and a molecular weight of 369.25 g/mol. Its IUPAC name is propan-2-yl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namepropan-2-yl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propanoate;hydroiodide
PubChem CID136925787
Molecular FormulaC12H24IN3O2
Molecular Weight369.25 g/mol
Exact Mass369.09
IUPAC Namepropan-2-yl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propanoate;hydroiodide
SMILESC=CCN/C(=N/CCC(=O)OC(C)C)NCC.I
InChIInChI=1S/C12H23N3O2.HI/c1-5-8-14-12(13-6-2)15-9-7-11(16)17-10(3)4;/h5,10H,1,6-9H2,2-4H3,(H2,13,14,15);1H
InChIKeyBTICMASTFQTYMJ-UHFFFAOYSA-N
XLogP1.69
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.25
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

methyl 7-[[ethylamino-(prop-2-enylamino)methylidene]amino]heptanoate;hydroiodide
CID 136926037
propan-2-yl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propanoate
CID 111941501
N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]ethyl]acetamide;hydroiodide
CID 136925839
propan-2-yl 3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]propanoate
CID 110941130
propan-2-yl 3-[(N-ethyl-N'-hexylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111161076
propan-2-yl 3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propanoate
CID 110958213
propan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate;hydroiodide
CID 111005722
methyl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]-2-methylpropanoate
CID 110982165
propan-2-yl 3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111178889
propan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate
CID 111005723
propan-2-yl 3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111627085
2-(3,3-dimethylbutyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136925989

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propanoate;hydroiodide?
The IUPAC name of propan-2-yl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propanoate;hydroiodide (CID 136925787) is propan-2-yl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propanoate;hydroiodide.
What is the SMILES notation for propan-2-yl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propanoate;hydroiodide?
The canonical SMILES for propan-2-yl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propanoate;hydroiodide is C=CCN/C(=N/CCC(=O)OC(C)C)NCC.I.
What is the InChIKey of propan-2-yl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propanoate;hydroiodide?
The InChIKey is BTICMASTFQTYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2.HI/c1-5-8-14-12(13-6-2)15-9-7-11(16)17-10(3)4;/h5,10H,1,6-9H2,2-4H3,(H2,13,14,15);1H.
What are the key properties of propan-2-yl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propanoate;hydroiodide?
propan-2-yl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propanoate;hydroiodide has a molecular weight of 369.25 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propanoate;hydroiodide is sourced from PubChem (CID 136925787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).