4-(1-acetamidoethyl)-2-methylbenzoic acid

C12H15NO3 — CID 66897656

IUPAC4-(1-acetamidoethyl)-2-methylbenzoic acid
SMILESCC(=O)NC(C)c1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C12H15NO3/c1-7-6-10(8(2)13-9(3)14)4-5-11(7)12(15)16/h4-6,8H,1-3H3,(H,13,14)(H,15,16)
InChIKeyODLYUEDNBZUXFX-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.89
Rot. Bonds3

About 4-(1-acetamidoethyl)-2-methylbenzoic acid

4-(1-acetamidoethyl)-2-methylbenzoic acid (PubChem CID 66897656) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-(1-acetamidoethyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(1-acetamidoethyl)-2-methylbenzoic acid
PubChem CID66897656
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name4-(1-acetamidoethyl)-2-methylbenzoic acid
SMILESCC(=O)NC(C)c1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C12H15NO3/c1-7-6-10(8(2)13-9(3)14)4-5-11(7)12(15)16/h4-6,8H,1-3H3,(H,13,14)(H,15,16)
InChIKeyODLYUEDNBZUXFX-UHFFFAOYSA-N
XLogP1.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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4-(1-amino-2-oxopropyl)-2-methylbenzoic acid
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N-[1-(3,4-dimethylphenyl)ethyl]-2,4,5-trimethylbenzamide
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N-[1-(6-bromonaphthalen-2-yl)ethyl]acetamide
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2-methyl-4-[1-(4-methylphenyl)ethylamino]benzoic acid
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4-[(1R)-1-acetamidoethyl]benzamide
CID 175730971
1-(4-carboxy-3-methylphenyl)ethylimino-iminoazanium
CID 131985959
2-methyl-4-[4-[1,2,2-tris[4-(4-carboxy-3-methylphenyl)phenyl]ethyl]phenyl]benzoic acid
CID 123556870
N-[(1R)-1-(3-fluorophenyl)ethyl]acetamide
CID 81366934
N-[(1R)-1-[4-[(2S)-2-chloropropanoyl]phenyl]ethyl]acetamide
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N-[(1S)-1-(6-methyl-3-pyridinyl)ethyl]acetamide
CID 100987523

Frequently Asked Questions

What is the IUPAC name of 4-(1-acetamidoethyl)-2-methylbenzoic acid?
The IUPAC name of 4-(1-acetamidoethyl)-2-methylbenzoic acid (CID 66897656) is 4-(1-acetamidoethyl)-2-methylbenzoic acid.
What is the SMILES notation for 4-(1-acetamidoethyl)-2-methylbenzoic acid?
The canonical SMILES for 4-(1-acetamidoethyl)-2-methylbenzoic acid is CC(=O)NC(C)c1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 4-(1-acetamidoethyl)-2-methylbenzoic acid?
The InChIKey is ODLYUEDNBZUXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-7-6-10(8(2)13-9(3)14)4-5-11(7)12(15)16/h4-6,8H,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 4-(1-acetamidoethyl)-2-methylbenzoic acid?
4-(1-acetamidoethyl)-2-methylbenzoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-acetamidoethyl)-2-methylbenzoic acid is sourced from PubChem (CID 66897656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).