ethyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-methylbenzoate

C12H17N5O2 — CID 168603861

IUPACethyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-methylbenzoate
SMILESCCOC(=O)c1cccc(C)c1/N=C(/N)N=C(N)N
InChIInChI=1S/C12H17N5O2/c1-3-19-10(18)8-6-4-5-7(2)9(8)16-12(15)17-11(13)14/h4-6H,3H2,1-2H3,(H6,13,14,15,16,17)
InChIKeyIEPDKZJNPRSGFK-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.39
Rot. Bonds3

About ethyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-methylbenzoate

ethyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-methylbenzoate (PubChem CID 168603861) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is ethyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-methylbenzoate
PubChem CID168603861
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Nameethyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-methylbenzoate
SMILESCCOC(=O)c1cccc(C)c1/N=C(/N)N=C(N)N
InChIInChI=1S/C12H17N5O2/c1-3-19-10(18)8-6-4-5-7(2)9(8)16-12(15)17-11(13)14/h4-6H,3H2,1-2H3,(H6,13,14,15,16,17)
InChIKeyIEPDKZJNPRSGFK-UHFFFAOYSA-N
XLogP0.39
TPSA129.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.39
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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-methylbenzoate?
The IUPAC name of ethyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-methylbenzoate (CID 168603861) is ethyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-methylbenzoate.
What is the SMILES notation for ethyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-methylbenzoate?
The canonical SMILES for ethyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-methylbenzoate is CCOC(=O)c1cccc(C)c1/N=C(/N)N=C(N)N.
What is the InChIKey of ethyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-methylbenzoate?
The InChIKey is IEPDKZJNPRSGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-3-19-10(18)8-6-4-5-7(2)9(8)16-12(15)17-11(13)14/h4-6H,3H2,1-2H3,(H6,13,14,15,16,17).
What are the key properties of ethyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-methylbenzoate?
ethyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-methylbenzoate has a molecular weight of 263.30 g/mol, XLogP of 0.39, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-methylbenzoate is sourced from PubChem (CID 168603861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).