methyl 4-[4-[(diaminomethylideneamino)methyl]phenoxy]butanoate

C13H19N3O3 — CID 111337632

IUPACmethyl 4-[4-[(diaminomethylideneamino)methyl]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(CN=C(N)N)cc1
InChIInChI=1S/C13H19N3O3/c1-18-12(17)3-2-8-19-11-6-4-10(5-7-11)9-16-13(14)15/h4-7H,2-3,8-9H2,1H3,(H4,14,15,16)
InChIKeyPEDIFGKIDNTZCQ-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.79
Rot. Bonds7

About methyl 4-[4-[(diaminomethylideneamino)methyl]phenoxy]butanoate

methyl 4-[4-[(diaminomethylideneamino)methyl]phenoxy]butanoate (PubChem CID 111337632) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 4-[4-[(diaminomethylideneamino)methyl]phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[(diaminomethylideneamino)methyl]phenoxy]butanoate
PubChem CID111337632
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Namemethyl 4-[4-[(diaminomethylideneamino)methyl]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(CN=C(N)N)cc1
InChIInChI=1S/C13H19N3O3/c1-18-12(17)3-2-8-19-11-6-4-10(5-7-11)9-16-13(14)15/h4-7H,2-3,8-9H2,1H3,(H4,14,15,16)
InChIKeyPEDIFGKIDNTZCQ-UHFFFAOYSA-N
XLogP0.79
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[4-(3-oxobutyl)phenoxy]butanoate
CID 43378030
tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 160926116
methyl 4-[4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenoxy]butanoate
CID 111337634
methyl 4-[4-(4-iodophenyl)phenoxy]butanoate
CID 43378252
methyl 4-[4-[[[2-(methylamino)acetyl]amino]methyl]phenoxy]butanoate
CID 119787949
methyl 4-[4-[3-(3-aminopropoxy)propoxy]phenyl]butanoate
CID 176573985
methyl 4-[4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenoxy]butanoate;hydroiodide
CID 111337633
methyl 4-[(diaminomethylideneamino)methyl]benzoate;dihydrate
CID 66622428
methyl 3-(4-carbamoylphenoxy)propanoate
CID 28879864
methyl 4-[2-(4-aminophenoxy)ethylsulfanyl]butanoate
CID 82182992
methyl 4-[4-[(1-aminocyclopropanecarbonyl)amino]phenoxy]butanoate
CID 119784178
methyl 3-(4-propoxyphenyl)propanoate
CID 22949961

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(diaminomethylideneamino)methyl]phenoxy]butanoate?
The IUPAC name of methyl 4-[4-[(diaminomethylideneamino)methyl]phenoxy]butanoate (CID 111337632) is methyl 4-[4-[(diaminomethylideneamino)methyl]phenoxy]butanoate.
What is the SMILES notation for methyl 4-[4-[(diaminomethylideneamino)methyl]phenoxy]butanoate?
The canonical SMILES for methyl 4-[4-[(diaminomethylideneamino)methyl]phenoxy]butanoate is COC(=O)CCCOc1ccc(CN=C(N)N)cc1.
What is the InChIKey of methyl 4-[4-[(diaminomethylideneamino)methyl]phenoxy]butanoate?
The InChIKey is PEDIFGKIDNTZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-18-12(17)3-2-8-19-11-6-4-10(5-7-11)9-16-13(14)15/h4-7H,2-3,8-9H2,1H3,(H4,14,15,16).
What are the key properties of methyl 4-[4-[(diaminomethylideneamino)methyl]phenoxy]butanoate?
methyl 4-[4-[(diaminomethylideneamino)methyl]phenoxy]butanoate has a molecular weight of 265.31 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(diaminomethylideneamino)methyl]phenoxy]butanoate is sourced from PubChem (CID 111337632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).