3-[[N-(2,2-dimethylpropanoyl)-2-ethylanilino]methyl]benzoic acid

C21H25NO3 — CID 84560964

IUPAC3-[[N-(2,2-dimethylpropanoyl)-2-ethylanilino]methyl]benzoic acid
SMILESCCc1ccccc1N(Cc1cccc(C(=O)O)c1)C(=O)C(C)(C)C
InChIInChI=1S/C21H25NO3/c1-5-16-10-6-7-12-18(16)22(20(25)21(2,3)4)14-15-9-8-11-17(13-15)19(23)24/h6-13H,5,14H2,1-4H3,(H,23,24)
InChIKeyTVGVVFRUKOELAN-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.53
Rot. Bonds5

About 3-[[N-(2,2-dimethylpropanoyl)-2-ethylanilino]methyl]benzoic acid

3-[[N-(2,2-dimethylpropanoyl)-2-ethylanilino]methyl]benzoic acid (PubChem CID 84560964) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-[[N-(2,2-dimethylpropanoyl)-2-ethylanilino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[N-(2,2-dimethylpropanoyl)-2-ethylanilino]methyl]benzoic acid
PubChem CID84560964
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name3-[[N-(2,2-dimethylpropanoyl)-2-ethylanilino]methyl]benzoic acid
SMILESCCc1ccccc1N(Cc1cccc(C(=O)O)c1)C(=O)C(C)(C)C
InChIInChI=1S/C21H25NO3/c1-5-16-10-6-7-12-18(16)22(20(25)21(2,3)4)14-15-9-8-11-17(13-15)19(23)24/h6-13H,5,14H2,1-4H3,(H,23,24)
InChIKeyTVGVVFRUKOELAN-UHFFFAOYSA-N
XLogP4.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(N-(4-chlorobenzoyl)-2-ethylanilino)methyl]benzoic acid
CID 84558995
3-[(2-ethyl-N-(3-fluorobenzoyl)anilino)methyl]benzoic acid
CID 84559807
3-[(N-(3,4-difluorobenzoyl)-2-ethylanilino)methyl]benzoic acid
CID 84559768
3-[(2-ethyl-N-(3-nitrobenzoyl)anilino)methyl]benzoic acid
CID 84558839
3-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 22685949
N-benzyl-2,2-dimethyl-N-(2-phenylphenyl)propanamide
CID 4276437
3-ethylbenzoic acid;propane
CID 177324794
3-[(N-carbamoylanilino)methyl]benzoic acid
CID 67799196
3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid
CID 56590718
3-[[methyl(propyl)amino]methyl]benzoic acid
CID 43271448
3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486667
3-[(2-ethylphenoxy)methyl]benzoic acid
CID 20987653

Frequently Asked Questions

What is the IUPAC name of 3-[[N-(2,2-dimethylpropanoyl)-2-ethylanilino]methyl]benzoic acid?
The IUPAC name of 3-[[N-(2,2-dimethylpropanoyl)-2-ethylanilino]methyl]benzoic acid (CID 84560964) is 3-[[N-(2,2-dimethylpropanoyl)-2-ethylanilino]methyl]benzoic acid.
What is the SMILES notation for 3-[[N-(2,2-dimethylpropanoyl)-2-ethylanilino]methyl]benzoic acid?
The canonical SMILES for 3-[[N-(2,2-dimethylpropanoyl)-2-ethylanilino]methyl]benzoic acid is CCc1ccccc1N(Cc1cccc(C(=O)O)c1)C(=O)C(C)(C)C.
What is the InChIKey of 3-[[N-(2,2-dimethylpropanoyl)-2-ethylanilino]methyl]benzoic acid?
The InChIKey is TVGVVFRUKOELAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-5-16-10-6-7-12-18(16)22(20(25)21(2,3)4)14-15-9-8-11-17(13-15)19(23)24/h6-13H,5,14H2,1-4H3,(H,23,24).
What are the key properties of 3-[[N-(2,2-dimethylpropanoyl)-2-ethylanilino]methyl]benzoic acid?
3-[[N-(2,2-dimethylpropanoyl)-2-ethylanilino]methyl]benzoic acid has a molecular weight of 339.44 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-(2,2-dimethylpropanoyl)-2-ethylanilino]methyl]benzoic acid is sourced from PubChem (CID 84560964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).