(3-ethoxyphenyl) 2-(diaminomethylideneamino)propanoate

C12H17N3O3 — CID 174522146

IUPAC(3-ethoxyphenyl) 2-(diaminomethylideneamino)propanoate
SMILESCCOc1cccc(OC(=O)C(C)N=C(N)N)c1
InChIInChI=1S/C12H17N3O3/c1-3-17-9-5-4-6-10(7-9)18-11(16)8(2)15-12(13)14/h4-8H,3H2,1-2H3,(H4,13,14,15)
InChIKeyXQHIBIJZEUCHLQ-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.65
Rot. Bonds5

About (3-ethoxyphenyl) 2-(diaminomethylideneamino)propanoate

(3-ethoxyphenyl) 2-(diaminomethylideneamino)propanoate (PubChem CID 174522146) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (3-ethoxyphenyl) 2-(diaminomethylideneamino)propanoate.

Molecular Properties

Compound Name(3-ethoxyphenyl) 2-(diaminomethylideneamino)propanoate
PubChem CID174522146
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(3-ethoxyphenyl) 2-(diaminomethylideneamino)propanoate
SMILESCCOc1cccc(OC(=O)C(C)N=C(N)N)c1
InChIInChI=1S/C12H17N3O3/c1-3-17-9-5-4-6-10(7-9)18-11(16)8(2)15-12(13)14/h4-8H,3H2,1-2H3,(H4,13,14,15)
InChIKeyXQHIBIJZEUCHLQ-UHFFFAOYSA-N
XLogP0.65
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-ethoxyphenoxy)propanoate
CID 62338439
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CID 79002236
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CID 80597546
1-(3-ethoxy-N-methylanilino)ethyl phenyl carbonate
CID 70631943
2-(3-ethoxyphenoxy)-N-methylacetohydrazide
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Frequently Asked Questions

What is the IUPAC name of (3-ethoxyphenyl) 2-(diaminomethylideneamino)propanoate?
The IUPAC name of (3-ethoxyphenyl) 2-(diaminomethylideneamino)propanoate (CID 174522146) is (3-ethoxyphenyl) 2-(diaminomethylideneamino)propanoate.
What is the SMILES notation for (3-ethoxyphenyl) 2-(diaminomethylideneamino)propanoate?
The canonical SMILES for (3-ethoxyphenyl) 2-(diaminomethylideneamino)propanoate is CCOc1cccc(OC(=O)C(C)N=C(N)N)c1.
What is the InChIKey of (3-ethoxyphenyl) 2-(diaminomethylideneamino)propanoate?
The InChIKey is XQHIBIJZEUCHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-17-9-5-4-6-10(7-9)18-11(16)8(2)15-12(13)14/h4-8H,3H2,1-2H3,(H4,13,14,15).
What are the key properties of (3-ethoxyphenyl) 2-(diaminomethylideneamino)propanoate?
(3-ethoxyphenyl) 2-(diaminomethylideneamino)propanoate has a molecular weight of 251.29 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxyphenyl) 2-(diaminomethylideneamino)propanoate is sourced from PubChem (CID 174522146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).