methyl 3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]propanoate;hydroiodide

C12H26IN3O2 — CID 111158696

IUPACmethyl 3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]propanoate;hydroiodide
SMILESCCCCN(C)/C(=N\CCC(=O)OC)NCC.I
InChIInChI=1S/C12H25N3O2.HI/c1-5-7-10-15(3)12(13-6-2)14-9-8-11(16)17-4;/h5-10H2,1-4H3,(H,13,14);1H
InChIKeyVBYBUKGMIMFRQG-UHFFFAOYSA-N
MW371.26 g/mol
LogP1.86
Rot. Bonds7

About methyl 3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]propanoate;hydroiodide

methyl 3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]propanoate;hydroiodide (PubChem CID 111158696) has the molecular formula C12H26IN3O2 and a molecular weight of 371.26 g/mol. Its IUPAC name is methyl 3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]propanoate;hydroiodide
PubChem CID111158696
Molecular FormulaC12H26IN3O2
Molecular Weight371.26 g/mol
Exact Mass371.11
IUPAC Namemethyl 3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]propanoate;hydroiodide
SMILESCCCCN(C)/C(=N\CCC(=O)OC)NCC.I
InChIInChI=1S/C12H25N3O2.HI/c1-5-7-10-15(3)12(13-6-2)14-9-8-11(16)17-4;/h5-10H2,1-4H3,(H,13,14);1H
InChIKeyVBYBUKGMIMFRQG-UHFFFAOYSA-N
XLogP1.86
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 51.86
H-Bond Donors ≤ 51
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'}

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Related Compounds

ethyl 7-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide
CID 111160147
1-butyl-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-1-methylguanidine
CID 111159221
1-butyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine
CID 111158413
methyl 3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanoate
CID 111274251
1-butyl-3-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-1-methylguanidine;hydroiodide
CID 111158906
1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111159773
1-butyl-3-ethyl-1-methyl-2-(3-methylbutyl)guanidine
CID 111160280
methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanoate;hydroiodide
CID 111287458
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide
CID 111160379
methyl 3-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate
CID 111293313
1-butyl-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine
CID 111158843
methyl 3-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111297238

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]propanoate;hydroiodide (CID 111158696) is methyl 3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]propanoate;hydroiodide is CCCCN(C)/C(=N\CCC(=O)OC)NCC.I.
What is the InChIKey of methyl 3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]propanoate;hydroiodide?
The InChIKey is VBYBUKGMIMFRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2.HI/c1-5-7-10-15(3)12(13-6-2)14-9-8-11(16)17-4;/h5-10H2,1-4H3,(H,13,14);1H.
What are the key properties of methyl 3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]propanoate;hydroiodide?
methyl 3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]propanoate;hydroiodide has a molecular weight of 371.26 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]propanoate;hydroiodide is sourced from PubChem (CID 111158696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).