1-[[2-chloro-5-[[(1R)-1-(4-chloro-3-methylphenyl)-2-methylpropyl]amino]phenyl]methyl]azetidine-3-carboxylic acid

C22H26Cl2N2O2 — CID 53339654

IUPAC1-[[2-chloro-5-[[(1R)-1-(4-chloro-3-methylphenyl)-2-methylpropyl]amino]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1cc([C@H](Nc2ccc(Cl)c(CN3CC(C(=O)O)C3)c2)C(C)C)ccc1Cl
InChIInChI=1S/C22H26Cl2N2O2/c1-13(2)21(15-4-6-19(23)14(3)8-15)25-18-5-7-20(24)16(9-18)10-26-11-17(12-26)22(27)28/h4-9,13,17,21,25H,10-12H2,1-3H3,(H,27,28)/t21-/m1/s1
InChIKeyKNMIOAVOLCHEST-OAQYLSRUSA-N
MW421.37 g/mol
LogP5.63
Rot. Bonds7

About 1-[[2-chloro-5-[[(1R)-1-(4-chloro-3-methylphenyl)-2-methylpropyl]amino]phenyl]methyl]azetidine-3-carboxylic acid

1-[[2-chloro-5-[[(1R)-1-(4-chloro-3-methylphenyl)-2-methylpropyl]amino]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 53339654) has the molecular formula C22H26Cl2N2O2 and a molecular weight of 421.37 g/mol. Its IUPAC name is 1-[[2-chloro-5-[[(1R)-1-(4-chloro-3-methylphenyl)-2-methylpropyl]amino]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-chloro-5-[[(1R)-1-(4-chloro-3-methylphenyl)-2-methylpropyl]amino]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID53339654
Molecular FormulaC22H26Cl2N2O2
Molecular Weight421.37 g/mol
Exact Mass420.14
IUPAC Name1-[[2-chloro-5-[[(1R)-1-(4-chloro-3-methylphenyl)-2-methylpropyl]amino]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1cc([C@H](Nc2ccc(Cl)c(CN3CC(C(=O)O)C3)c2)C(C)C)ccc1Cl
InChIInChI=1S/C22H26Cl2N2O2/c1-13(2)21(15-4-6-19(23)14(3)8-15)25-18-5-7-20(24)16(9-18)10-26-11-17(12-26)22(27)28/h4-9,13,17,21,25H,10-12H2,1-3H3,(H,27,28)/t21-/m1/s1
InChIKeyKNMIOAVOLCHEST-OAQYLSRUSA-N
XLogP5.63
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.37
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[2-chloro-5-[[(1R)-1-(4-chloro-3-methylphenyl)-2-methylpropyl]amino]phenyl]methyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 53340674
1-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylic acid
CID 53340317
1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 58374432
1-[(2,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid
CID 65317178
1-[[2-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-5-fluoro-4-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 53339433
1-[[2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 58374519
1-[[2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-5-fluoro-4-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 58374518
(3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 58374494
[(3R)-1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate
CID 90214724
1-[[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid
CID 67329621
[(3R)-1-[[5-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate
CID 90214761
3-(azetidin-1-ylmethyl)-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-ethylaniline
CID 141300823

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-5-[[(1R)-1-(4-chloro-3-methylphenyl)-2-methylpropyl]amino]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[2-chloro-5-[[(1R)-1-(4-chloro-3-methylphenyl)-2-methylpropyl]amino]phenyl]methyl]azetidine-3-carboxylic acid (CID 53339654) is 1-[[2-chloro-5-[[(1R)-1-(4-chloro-3-methylphenyl)-2-methylpropyl]amino]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-chloro-5-[[(1R)-1-(4-chloro-3-methylphenyl)-2-methylpropyl]amino]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-chloro-5-[[(1R)-1-(4-chloro-3-methylphenyl)-2-methylpropyl]amino]phenyl]methyl]azetidine-3-carboxylic acid is Cc1cc([C@H](Nc2ccc(Cl)c(CN3CC(C(=O)O)C3)c2)C(C)C)ccc1Cl.
What is the InChIKey of 1-[[2-chloro-5-[[(1R)-1-(4-chloro-3-methylphenyl)-2-methylpropyl]amino]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is KNMIOAVOLCHEST-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H26Cl2N2O2/c1-13(2)21(15-4-6-19(23)14(3)8-15)25-18-5-7-20(24)16(9-18)10-26-11-17(12-26)22(27)28/h4-9,13,17,21,25H,10-12H2,1-3H3,(H,27,28)/t21-/m1/s1.
What are the key properties of 1-[[2-chloro-5-[[(1R)-1-(4-chloro-3-methylphenyl)-2-methylpropyl]amino]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[2-chloro-5-[[(1R)-1-(4-chloro-3-methylphenyl)-2-methylpropyl]amino]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 421.37 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-5-[[(1R)-1-(4-chloro-3-methylphenyl)-2-methylpropyl]amino]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 53339654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).