3-acetyl-2-hydroxybenzoic acid;2-(4-ethoxyphenyl)guanidine

C18H21N3O5 — CID 70542197

IUPAC3-acetyl-2-hydroxybenzoic acid;2-(4-ethoxyphenyl)guanidine
SMILESCC(=O)c1cccc(C(=O)O)c1O.CCOc1ccc(N=C(N)N)cc1
InChIInChI=1S/C9H13N3O.C9H8O4/c1-2-13-8-5-3-7(4-6-8)12-9(10)11;1-5(10)6-3-2-4-7(8(6)11)9(12)13/h3-6H,2H2,1H3,(H4,10,11,12);2-4,11H,1H3,(H,12,13)
InChIKeyIIJZWBNNNKOWJK-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.28
Rot. Bonds5

About 3-acetyl-2-hydroxybenzoic acid;2-(4-ethoxyphenyl)guanidine

3-acetyl-2-hydroxybenzoic acid;2-(4-ethoxyphenyl)guanidine (PubChem CID 70542197) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 3-acetyl-2-hydroxybenzoic acid;2-(4-ethoxyphenyl)guanidine.

Molecular Properties

Compound Name3-acetyl-2-hydroxybenzoic acid;2-(4-ethoxyphenyl)guanidine
PubChem CID70542197
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name3-acetyl-2-hydroxybenzoic acid;2-(4-ethoxyphenyl)guanidine
SMILESCC(=O)c1cccc(C(=O)O)c1O.CCOc1ccc(N=C(N)N)cc1
InChIInChI=1S/C9H13N3O.C9H8O4/c1-2-13-8-5-3-7(4-6-8)12-9(10)11;1-5(10)6-3-2-4-7(8(6)11)9(12)13/h3-6H,2H2,1H3,(H4,10,11,12);2-4,11H,1H3,(H,12,13)
InChIKeyIIJZWBNNNKOWJK-UHFFFAOYSA-N
XLogP2.28
TPSA148.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

3-acetyl-2-hydroxybenzoic acid;2-phenylguanidine
CID 70542552
3-(4-ethoxybenzoyl)-2-hydroxybenzoic acid
CID 150759629
3-ethoxy-2-hydroxybenzoic acid
CID 13026922
2-amino-3-[4-(diaminomethylideneamino)phenoxy]carbonylbenzoic acid
CID 142130881
1-(diaminomethylidene)-2-(4-ethoxyphenyl)guanidine
CID 29671
(Z)-4-(4-ethoxyphenyl)imino-3-methylpent-2-en-2-amine
CID 6809323
4-(4-ethoxyphenyl)imino-3-methylpent-2-en-2-amine
CID 3849163
3-[(3-acetyl-2-hydroxyphenyl)methyl]-2-hydroxybenzoic acid
CID 67076238
2-[2-(4-ethoxyphenoxy)ethoxy]benzoic acid
CID 20992517
methyl 3-(4-ethoxyphenyl)iminobutanoate
CID 90729914
benzamide;1,4-diethoxybenzene
CID 162120306
2-hydroxybenzene-1,3-dicarboxylic acid;methane
CID 174853771

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-hydroxybenzoic acid;2-(4-ethoxyphenyl)guanidine?
The IUPAC name of 3-acetyl-2-hydroxybenzoic acid;2-(4-ethoxyphenyl)guanidine (CID 70542197) is 3-acetyl-2-hydroxybenzoic acid;2-(4-ethoxyphenyl)guanidine.
What is the SMILES notation for 3-acetyl-2-hydroxybenzoic acid;2-(4-ethoxyphenyl)guanidine?
The canonical SMILES for 3-acetyl-2-hydroxybenzoic acid;2-(4-ethoxyphenyl)guanidine is CC(=O)c1cccc(C(=O)O)c1O.CCOc1ccc(N=C(N)N)cc1.
What is the InChIKey of 3-acetyl-2-hydroxybenzoic acid;2-(4-ethoxyphenyl)guanidine?
The InChIKey is IIJZWBNNNKOWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O.C9H8O4/c1-2-13-8-5-3-7(4-6-8)12-9(10)11;1-5(10)6-3-2-4-7(8(6)11)9(12)13/h3-6H,2H2,1H3,(H4,10,11,12);2-4,11H,1H3,(H,12,13).
What are the key properties of 3-acetyl-2-hydroxybenzoic acid;2-(4-ethoxyphenyl)guanidine?
3-acetyl-2-hydroxybenzoic acid;2-(4-ethoxyphenyl)guanidine has a molecular weight of 359.38 g/mol, XLogP of 2.28, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-hydroxybenzoic acid;2-(4-ethoxyphenyl)guanidine is sourced from PubChem (CID 70542197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).