methyl 5-[[amino-(3,5-dimethylanilino)methylidene]amino]pentanoate

C15H23N3O2 — CID 111086101

IUPACmethyl 5-[[amino-(3,5-dimethylanilino)methylidene]amino]pentanoate
SMILESCOC(=O)CCCC/N=C(\N)Nc1cc(C)cc(C)c1
InChIInChI=1S/C15H23N3O2/c1-11-8-12(2)10-13(9-11)18-15(16)17-7-5-4-6-14(19)20-3/h8-10H,4-7H2,1-3H3,(H3,16,17,18)
InChIKeyNWYZXLQSUSKUIB-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.37
Rot. Bonds6

About methyl 5-[[amino-(3,5-dimethylanilino)methylidene]amino]pentanoate

methyl 5-[[amino-(3,5-dimethylanilino)methylidene]amino]pentanoate (PubChem CID 111086101) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is methyl 5-[[amino-(3,5-dimethylanilino)methylidene]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[amino-(3,5-dimethylanilino)methylidene]amino]pentanoate
PubChem CID111086101
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Namemethyl 5-[[amino-(3,5-dimethylanilino)methylidene]amino]pentanoate
SMILESCOC(=O)CCCC/N=C(\N)Nc1cc(C)cc(C)c1
InChIInChI=1S/C15H23N3O2/c1-11-8-12(2)10-13(9-11)18-15(16)17-7-5-4-6-14(19)20-3/h8-10H,4-7H2,1-3H3,(H3,16,17,18)
InChIKeyNWYZXLQSUSKUIB-UHFFFAOYSA-N
XLogP2.37
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.37
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'}

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Related Compounds

methyl 7-[[amino-(4-methylanilino)methylidene]amino]heptanoate
CID 111040549
tert-butyl 6-[[amino-(3,5-dimethylanilino)methylidene]amino]hexanoate;hydroiodide
CID 111816209
methyl 7-[[amino-(3,4-dimethylanilino)methylidene]amino]heptanoate;hydroiodide
CID 111040536
1-(3,5-dimethylphenyl)-2-(3-methylsulfonylpropyl)guanidine
CID 111067162
methyl 5-[[amino-(4-ethylanilino)methylidene]amino]pentanoate;hydroiodide
CID 111086128
methyl 6-[[amino-(4-ethylanilino)methylidene]amino]hexanoate
CID 111029138
methyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate
CID 111086133
3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N,N-diethylpropanamide
CID 111054577
tert-butyl 6-[[amino-(3-methylanilino)methylidene]amino]hexanoate
CID 111816182
1-(3,5-dimethylphenyl)-2-(6-methylsulfanylhexyl)guanidine;hydroiodide
CID 110032052
1-(3,5-dimethylphenyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059744
4-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111066097

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[amino-(3,5-dimethylanilino)methylidene]amino]pentanoate?
The IUPAC name of methyl 5-[[amino-(3,5-dimethylanilino)methylidene]amino]pentanoate (CID 111086101) is methyl 5-[[amino-(3,5-dimethylanilino)methylidene]amino]pentanoate.
What is the SMILES notation for methyl 5-[[amino-(3,5-dimethylanilino)methylidene]amino]pentanoate?
The canonical SMILES for methyl 5-[[amino-(3,5-dimethylanilino)methylidene]amino]pentanoate is COC(=O)CCCC/N=C(\N)Nc1cc(C)cc(C)c1.
What is the InChIKey of methyl 5-[[amino-(3,5-dimethylanilino)methylidene]amino]pentanoate?
The InChIKey is NWYZXLQSUSKUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-11-8-12(2)10-13(9-11)18-15(16)17-7-5-4-6-14(19)20-3/h8-10H,4-7H2,1-3H3,(H3,16,17,18).
What are the key properties of methyl 5-[[amino-(3,5-dimethylanilino)methylidene]amino]pentanoate?
methyl 5-[[amino-(3,5-dimethylanilino)methylidene]amino]pentanoate has a molecular weight of 277.37 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[amino-(3,5-dimethylanilino)methylidene]amino]pentanoate is sourced from PubChem (CID 111086101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).