ethyl 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetate

C12H17N5O2 — CID 168605980

IUPACethyl 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(/N=C(\N)N=C(N)N)cc1
InChIInChI=1S/C12H17N5O2/c1-2-19-10(18)7-8-3-5-9(6-4-8)16-12(15)17-11(13)14/h3-6H,2,7H2,1H3,(H6,13,14,15,16,17)
InChIKeyQQZKTRGORBAWIE-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.01
Rot. Bonds4

About ethyl 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetate

ethyl 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetate (PubChem CID 168605980) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is ethyl 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetate
PubChem CID168605980
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Nameethyl 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(/N=C(\N)N=C(N)N)cc1
InChIInChI=1S/C12H17N5O2/c1-2-19-10(18)7-8-3-5-9(6-4-8)16-12(15)17-11(13)14/h3-6H,2,7H2,1H3,(H6,13,14,15,16,17)
InChIKeyQQZKTRGORBAWIE-UHFFFAOYSA-N
XLogP0.01
TPSA129.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-(diaminomethylideneamino)phenyl]acetate
CID 119087282
ethyl 2-(4-phenyldiazenylphenyl)acetate
CID 86675520
ethyl 2-[4-(dimethylaminomethylideneamino)phenyl]acetate
CID 162718722
ethyl 2-[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]acetate
CID 58608682
ethyl 2-[4-(2-methylpropyl)phenyl]acetate;methane
CID 23349504
ethyl 2-phenylacetate
CID 7590
methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]benzoate
CID 168600995
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 2-(4-trimethylsilylphenyl)acetate
CID 125466611
CID 57459210
CID 57459210
ethyl 2-(4-isocyanophenyl)acetate
CID 20780504
methyl N-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]carbamate
CID 168605433

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetate (CID 168605980) is ethyl 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetate is CCOC(=O)Cc1ccc(/N=C(\N)N=C(N)N)cc1.
What is the InChIKey of ethyl 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetate?
The InChIKey is QQZKTRGORBAWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-2-19-10(18)7-8-3-5-9(6-4-8)16-12(15)17-11(13)14/h3-6H,2,7H2,1H3,(H6,13,14,15,16,17).
What are the key properties of ethyl 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetate?
ethyl 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetate has a molecular weight of 263.30 g/mol, XLogP of 0.01, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetate is sourced from PubChem (CID 168605980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).