2-acetyloxybenzoic acid;2-(3,4-dimethylphenyl)guanidine

C18H21N3O4 — CID 12818158

IUPAC2-acetyloxybenzoic acid;2-(3,4-dimethylphenyl)guanidine
SMILESCC(=O)Oc1ccccc1C(=O)O.Cc1ccc(N=C(N)N)cc1C
InChIInChI=1S/C9H13N3.C9H8O4/c1-6-3-4-8(5-7(6)2)12-9(10)11;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h3-5H,1-2H3,(H4,10,11,12);2-5H,1H3,(H,11,12)
InChIKeyKSSFDVAYJWBIEQ-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.52
Rot. Bonds3

About 2-acetyloxybenzoic acid;2-(3,4-dimethylphenyl)guanidine

2-acetyloxybenzoic acid;2-(3,4-dimethylphenyl)guanidine (PubChem CID 12818158) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-acetyloxybenzoic acid;2-(3,4-dimethylphenyl)guanidine.

Molecular Properties

Compound Name2-acetyloxybenzoic acid;2-(3,4-dimethylphenyl)guanidine
PubChem CID12818158
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2-acetyloxybenzoic acid;2-(3,4-dimethylphenyl)guanidine
SMILESCC(=O)Oc1ccccc1C(=O)O.Cc1ccc(N=C(N)N)cc1C
InChIInChI=1S/C9H13N3.C9H8O4/c1-6-3-4-8(5-7(6)2)12-9(10)11;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h3-5H,1-2H3,(H4,10,11,12);2-5H,1H3,(H,11,12)
InChIKeyKSSFDVAYJWBIEQ-UHFFFAOYSA-N
XLogP2.52
TPSA128.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.52
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxybenzoic acid;2-(3,4-dimethylphenyl)guanidine?
The IUPAC name of 2-acetyloxybenzoic acid;2-(3,4-dimethylphenyl)guanidine (CID 12818158) is 2-acetyloxybenzoic acid;2-(3,4-dimethylphenyl)guanidine.
What is the SMILES notation for 2-acetyloxybenzoic acid;2-(3,4-dimethylphenyl)guanidine?
The canonical SMILES for 2-acetyloxybenzoic acid;2-(3,4-dimethylphenyl)guanidine is CC(=O)Oc1ccccc1C(=O)O.Cc1ccc(N=C(N)N)cc1C.
What is the InChIKey of 2-acetyloxybenzoic acid;2-(3,4-dimethylphenyl)guanidine?
The InChIKey is KSSFDVAYJWBIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3.C9H8O4/c1-6-3-4-8(5-7(6)2)12-9(10)11;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h3-5H,1-2H3,(H4,10,11,12);2-5H,1H3,(H,11,12).
What are the key properties of 2-acetyloxybenzoic acid;2-(3,4-dimethylphenyl)guanidine?
2-acetyloxybenzoic acid;2-(3,4-dimethylphenyl)guanidine has a molecular weight of 343.38 g/mol, XLogP of 2.52, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxybenzoic acid;2-(3,4-dimethylphenyl)guanidine is sourced from PubChem (CID 12818158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).