2-acetyloxybenzoic acid;2-(4-ethoxyphenyl)guanidine

C18H21N3O5 — CID 12818165

IUPAC2-acetyloxybenzoic acid;2-(4-ethoxyphenyl)guanidine
SMILESCC(=O)Oc1ccccc1C(=O)O.CCOc1ccc(N=C(N)N)cc1
InChIInChI=1S/C9H13N3O.C9H8O4/c1-2-13-8-5-3-7(4-6-8)12-9(10)11;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h3-6H,2H2,1H3,(H4,10,11,12);2-5H,1H3,(H,11,12)
InChIKeyGRFYJTPOSHHBBL-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.30
Rot. Bonds5

About 2-acetyloxybenzoic acid;2-(4-ethoxyphenyl)guanidine

2-acetyloxybenzoic acid;2-(4-ethoxyphenyl)guanidine (PubChem CID 12818165) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-acetyloxybenzoic acid;2-(4-ethoxyphenyl)guanidine.

Molecular Properties

Compound Name2-acetyloxybenzoic acid;2-(4-ethoxyphenyl)guanidine
PubChem CID12818165
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name2-acetyloxybenzoic acid;2-(4-ethoxyphenyl)guanidine
SMILESCC(=O)Oc1ccccc1C(=O)O.CCOc1ccc(N=C(N)N)cc1
InChIInChI=1S/C9H13N3O.C9H8O4/c1-2-13-8-5-3-7(4-6-8)12-9(10)11;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h3-6H,2H2,1H3,(H4,10,11,12);2-5H,1H3,(H,11,12)
InChIKeyGRFYJTPOSHHBBL-UHFFFAOYSA-N
XLogP2.30
TPSA137.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxybenzoic acid;2-(4-ethoxyphenyl)guanidine?
The IUPAC name of 2-acetyloxybenzoic acid;2-(4-ethoxyphenyl)guanidine (CID 12818165) is 2-acetyloxybenzoic acid;2-(4-ethoxyphenyl)guanidine.
What is the SMILES notation for 2-acetyloxybenzoic acid;2-(4-ethoxyphenyl)guanidine?
The canonical SMILES for 2-acetyloxybenzoic acid;2-(4-ethoxyphenyl)guanidine is CC(=O)Oc1ccccc1C(=O)O.CCOc1ccc(N=C(N)N)cc1.
What is the InChIKey of 2-acetyloxybenzoic acid;2-(4-ethoxyphenyl)guanidine?
The InChIKey is GRFYJTPOSHHBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O.C9H8O4/c1-2-13-8-5-3-7(4-6-8)12-9(10)11;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h3-6H,2H2,1H3,(H4,10,11,12);2-5H,1H3,(H,11,12).
What are the key properties of 2-acetyloxybenzoic acid;2-(4-ethoxyphenyl)guanidine?
2-acetyloxybenzoic acid;2-(4-ethoxyphenyl)guanidine has a molecular weight of 359.38 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxybenzoic acid;2-(4-ethoxyphenyl)guanidine is sourced from PubChem (CID 12818165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).