4-[(N-ethyl-2-phenylmethoxyanilino)methyl]benzoic acid

C23H23NO3 — CID 22675483

IUPAC4-[(N-ethyl-2-phenylmethoxyanilino)methyl]benzoic acid
SMILESCCN(Cc1ccc(C(=O)O)cc1)c1ccccc1OCc1ccccc1
InChIInChI=1S/C23H23NO3/c1-2-24(16-18-12-14-20(15-13-18)23(25)26)21-10-6-7-11-22(21)27-17-19-8-4-3-5-9-19/h3-15H,2,16-17H2,1H3,(H,25,26)
InChIKeyMGYIFQWDODVXTA-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.99
Rot. Bonds8

About 4-[(N-ethyl-2-phenylmethoxyanilino)methyl]benzoic acid

4-[(N-ethyl-2-phenylmethoxyanilino)methyl]benzoic acid (PubChem CID 22675483) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is 4-[(N-ethyl-2-phenylmethoxyanilino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(N-ethyl-2-phenylmethoxyanilino)methyl]benzoic acid
PubChem CID22675483
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name4-[(N-ethyl-2-phenylmethoxyanilino)methyl]benzoic acid
SMILESCCN(Cc1ccc(C(=O)O)cc1)c1ccccc1OCc1ccccc1
InChIInChI=1S/C23H23NO3/c1-2-24(16-18-12-14-20(15-13-18)23(25)26)21-10-6-7-11-22(21)27-17-19-8-4-3-5-9-19/h3-15H,2,16-17H2,1H3,(H,25,26)
InChIKeyMGYIFQWDODVXTA-UHFFFAOYSA-N
XLogP4.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(N-ethyl-2-phenylmethoxyanilino)methyl]benzoate
CID 22675546
4-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-3-ethoxybenzoic acid
CID 22105519
4-[[N-[(4-carboxyphenyl)methyl]anilino]methyl]benzoic acid
CID 101475742
3-tert-butyl-4-[ethyl-[(2-phenylmethoxyphenyl)methyl]amino]-2-fluorobenzoic acid
CID 70290247
4-[(N-ethyl-5-hydroxy-2-methylanilino)methyl]benzoic acid
CID 107736656
ethane;4-(phenoxymethyl)benzoic acid;propane
CID 144638943
4-(N-butyl-2-phenylmethoxyanilino)butan-1-ol
CID 138593973
4-phenylmethoxybenzoic acid
CID 68896574
1-[4-[benzyl(ethyl)amino]phenyl]-2-methylpropan-1-one
CID 39381681
4-[(2-chlorophenoxy)methyl]-N,N-diethylbenzamide
CID 892992
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
benzoic acid;N-benzyl-N-ethylethanamine
CID 86113086

Frequently Asked Questions

What is the IUPAC name of 4-[(N-ethyl-2-phenylmethoxyanilino)methyl]benzoic acid?
The IUPAC name of 4-[(N-ethyl-2-phenylmethoxyanilino)methyl]benzoic acid (CID 22675483) is 4-[(N-ethyl-2-phenylmethoxyanilino)methyl]benzoic acid.
What is the SMILES notation for 4-[(N-ethyl-2-phenylmethoxyanilino)methyl]benzoic acid?
The canonical SMILES for 4-[(N-ethyl-2-phenylmethoxyanilino)methyl]benzoic acid is CCN(Cc1ccc(C(=O)O)cc1)c1ccccc1OCc1ccccc1.
What is the InChIKey of 4-[(N-ethyl-2-phenylmethoxyanilino)methyl]benzoic acid?
The InChIKey is MGYIFQWDODVXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3/c1-2-24(16-18-12-14-20(15-13-18)23(25)26)21-10-6-7-11-22(21)27-17-19-8-4-3-5-9-19/h3-15H,2,16-17H2,1H3,(H,25,26).
What are the key properties of 4-[(N-ethyl-2-phenylmethoxyanilino)methyl]benzoic acid?
4-[(N-ethyl-2-phenylmethoxyanilino)methyl]benzoic acid has a molecular weight of 361.44 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N-ethyl-2-phenylmethoxyanilino)methyl]benzoic acid is sourced from PubChem (CID 22675483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).