1-[[5-[(4-chloro-N-ethyl-3-methylanilino)methyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid

C22H27ClN2O2 — CID 118349204

IUPAC1-[[5-[(4-chloro-N-ethyl-3-methylanilino)methyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
SMILESCCN(Cc1ccc(C)c(CN2CC(C(=O)O)C2)c1)c1ccc(Cl)c(C)c1
InChIInChI=1S/C22H27ClN2O2/c1-4-25(20-7-8-21(23)16(3)9-20)11-17-6-5-15(2)18(10-17)12-24-13-19(14-24)22(26)27/h5-10,19H,4,11-14H2,1-3H3,(H,26,27)
InChIKeyIPAXZNNBNJLTOD-UHFFFAOYSA-N
MW386.92 g/mol
LogP4.50
Rot. Bonds7

About 1-[[5-[(4-chloro-N-ethyl-3-methylanilino)methyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid

1-[[5-[(4-chloro-N-ethyl-3-methylanilino)methyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 118349204) has the molecular formula C22H27ClN2O2 and a molecular weight of 386.92 g/mol. Its IUPAC name is 1-[[5-[(4-chloro-N-ethyl-3-methylanilino)methyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[(4-chloro-N-ethyl-3-methylanilino)methyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
PubChem CID118349204
Molecular FormulaC22H27ClN2O2
Molecular Weight386.92 g/mol
Exact Mass386.18
IUPAC Name1-[[5-[(4-chloro-N-ethyl-3-methylanilino)methyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
SMILESCCN(Cc1ccc(C)c(CN2CC(C(=O)O)C2)c1)c1ccc(Cl)c(C)c1
InChIInChI=1S/C22H27ClN2O2/c1-4-25(20-7-8-21(23)16(3)9-20)11-17-6-5-15(2)18(10-17)12-24-13-19(14-24)22(26)27/h5-10,19H,4,11-14H2,1-3H3,(H,26,27)
InChIKeyIPAXZNNBNJLTOD-UHFFFAOYSA-N
XLogP4.50
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.92
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[[5-[(4-chloro-N-ethyl-3-methylanilino)methyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

1-[[3-[(4-chloro-N-ethyl-3-methoxyanilino)methyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 118349240
1-[[5-[1-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]-2-hydroxyethyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 118349232
1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 53340674
1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 58374432
(3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 58374494
1-[[4-(dimethylamino)phenyl]methyl]azetidine-3-carboxylic acid
CID 65072336
1-[[4-[(3,4-dichlorophenyl)methoxy]-2,5-dimethylphenyl]methyl]azetidine-3-carboxylic acid
CID 176930599
1-[(2,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid
CID 65317178
1-[[2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-5-fluoro-4-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 58374518
1-[[2-chloro-5-[[(1R)-1-(4-chloro-3-methylphenyl)-2-methylpropyl]amino]phenyl]methyl]azetidine-3-carboxylic acid
CID 53339654
1-[[2-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-5-fluoro-4-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 53339433
1-[(2,5-dichlorothiophen-3-yl)methyl]azetidine-3-carboxylic acid
CID 122046725

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(4-chloro-N-ethyl-3-methylanilino)methyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[5-[(4-chloro-N-ethyl-3-methylanilino)methyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid (CID 118349204) is 1-[[5-[(4-chloro-N-ethyl-3-methylanilino)methyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-[(4-chloro-N-ethyl-3-methylanilino)methyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-[(4-chloro-N-ethyl-3-methylanilino)methyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid is CCN(Cc1ccc(C)c(CN2CC(C(=O)O)C2)c1)c1ccc(Cl)c(C)c1.
What is the InChIKey of 1-[[5-[(4-chloro-N-ethyl-3-methylanilino)methyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is IPAXZNNBNJLTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O2/c1-4-25(20-7-8-21(23)16(3)9-20)11-17-6-5-15(2)18(10-17)12-24-13-19(14-24)22(26)27/h5-10,19H,4,11-14H2,1-3H3,(H,26,27).
What are the key properties of 1-[[5-[(4-chloro-N-ethyl-3-methylanilino)methyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid?
1-[[5-[(4-chloro-N-ethyl-3-methylanilino)methyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 386.92 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(4-chloro-N-ethyl-3-methylanilino)methyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118349204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).