ethyl 4-[[amino-(3,4-dimethylanilino)methylidene]amino]butanoate;hydroiodide

C15H24IN3O2 — CID 111025604

IUPACethyl 4-[[amino-(3,4-dimethylanilino)methylidene]amino]butanoate;hydroiodide
SMILESCCOC(=O)CCC/N=C(\N)Nc1ccc(C)c(C)c1.I
InChIInChI=1S/C15H23N3O2.HI/c1-4-20-14(19)6-5-9-17-15(16)18-13-8-7-11(2)12(3)10-13;/h7-8,10H,4-6,9H2,1-3H3,(H3,16,17,18);1H
InChIKeyHDSFAMLGRRCPKZ-UHFFFAOYSA-N
MW405.28 g/mol
LogP2.99
Rot. Bonds6

About ethyl 4-[[amino-(3,4-dimethylanilino)methylidene]amino]butanoate;hydroiodide

ethyl 4-[[amino-(3,4-dimethylanilino)methylidene]amino]butanoate;hydroiodide (PubChem CID 111025604) has the molecular formula C15H24IN3O2 and a molecular weight of 405.28 g/mol. Its IUPAC name is ethyl 4-[[amino-(3,4-dimethylanilino)methylidene]amino]butanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[amino-(3,4-dimethylanilino)methylidene]amino]butanoate;hydroiodide
PubChem CID111025604
Molecular FormulaC15H24IN3O2
Molecular Weight405.28 g/mol
Exact Mass405.09
IUPAC Nameethyl 4-[[amino-(3,4-dimethylanilino)methylidene]amino]butanoate;hydroiodide
SMILESCCOC(=O)CCC/N=C(\N)Nc1ccc(C)c(C)c1.I
InChIInChI=1S/C15H23N3O2.HI/c1-4-20-14(19)6-5-9-17-15(16)18-13-8-7-11(2)12(3)10-13;/h7-8,10H,4-6,9H2,1-3H3,(H3,16,17,18);1H
InChIKeyHDSFAMLGRRCPKZ-UHFFFAOYSA-N
XLogP2.99
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 52.99
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 7-[[amino-(3,4-dimethylanilino)methylidene]amino]heptanoate;hydroiodide
CID 111040536
ethyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate
CID 111025644
4-[[amino-(3,4-dimethylanilino)methylidene]amino]-N-cyclopropylbutanamide
CID 111066104
tert-butyl N-[4-[[amino-(3,4-dimethylanilino)methylidene]amino]butyl]carbamate;hydroiodide
CID 110027006
1-(3,4-dimethylphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide
CID 111066560
1-(3,4-dimethylphenyl)-2-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111046592
1-(3,4-dimethylphenyl)-2-(3-phenoxypropyl)guanidine
CID 111036910
1-(3,4-dimethylphenyl)-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 111076217
propan-2-yl 4-[[amino-(3,4-dimethoxyanilino)methylidene]amino]butanoate
CID 110062014
N-[4-[2-[[amino-(3,4-dimethylanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086215
methyl 5-[[amino-(4-ethylanilino)methylidene]amino]pentanoate;hydroiodide
CID 111086128
1-(3,4-dimethylphenyl)-2-(2-ethylbutyl)guanidine
CID 111800614

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[amino-(3,4-dimethylanilino)methylidene]amino]butanoate;hydroiodide?
The IUPAC name of ethyl 4-[[amino-(3,4-dimethylanilino)methylidene]amino]butanoate;hydroiodide (CID 111025604) is ethyl 4-[[amino-(3,4-dimethylanilino)methylidene]amino]butanoate;hydroiodide.
What is the SMILES notation for ethyl 4-[[amino-(3,4-dimethylanilino)methylidene]amino]butanoate;hydroiodide?
The canonical SMILES for ethyl 4-[[amino-(3,4-dimethylanilino)methylidene]amino]butanoate;hydroiodide is CCOC(=O)CCC/N=C(\N)Nc1ccc(C)c(C)c1.I.
What is the InChIKey of ethyl 4-[[amino-(3,4-dimethylanilino)methylidene]amino]butanoate;hydroiodide?
The InChIKey is HDSFAMLGRRCPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2.HI/c1-4-20-14(19)6-5-9-17-15(16)18-13-8-7-11(2)12(3)10-13;/h7-8,10H,4-6,9H2,1-3H3,(H3,16,17,18);1H.
What are the key properties of ethyl 4-[[amino-(3,4-dimethylanilino)methylidene]amino]butanoate;hydroiodide?
ethyl 4-[[amino-(3,4-dimethylanilino)methylidene]amino]butanoate;hydroiodide has a molecular weight of 405.28 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[amino-(3,4-dimethylanilino)methylidene]amino]butanoate;hydroiodide is sourced from PubChem (CID 111025604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).