[1-[[2-chloro-5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)propyl]amino]phenyl]methyl]-3-methylazetidin-3-yl] hydrogen carbonate

C23H28Cl2N2O3 — CID 90214780

IUPAC[1-[[2-chloro-5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)propyl]amino]phenyl]methyl]-3-methylazetidin-3-yl] hydrogen carbonate
SMILESCC[C@@H](Nc1ccc(Cl)c(CN2CC(C)(OC(=O)O)C2)c1)c1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C23H28Cl2N2O3/c1-5-20(16-8-14(2)21(25)15(3)9-16)26-18-6-7-19(24)17(10-18)11-27-12-23(4,13-27)30-22(28)29/h6-10,20,26H,5,11-13H2,1-4H3,(H,28,29)/t20-/m1/s1
InChIKeyFPANKQMSWJWCNZ-HXUWFJFHSA-N
MW451.39 g/mol
LogP6.44
Rot. Bonds7

About [1-[[2-chloro-5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)propyl]amino]phenyl]methyl]-3-methylazetidin-3-yl] hydrogen carbonate

[1-[[2-chloro-5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)propyl]amino]phenyl]methyl]-3-methylazetidin-3-yl] hydrogen carbonate (PubChem CID 90214780) has the molecular formula C23H28Cl2N2O3 and a molecular weight of 451.39 g/mol. Its IUPAC name is [1-[[2-chloro-5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)propyl]amino]phenyl]methyl]-3-methylazetidin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[[2-chloro-5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)propyl]amino]phenyl]methyl]-3-methylazetidin-3-yl] hydrogen carbonate
PubChem CID90214780
Molecular FormulaC23H28Cl2N2O3
Molecular Weight451.39 g/mol
Exact Mass450.15
IUPAC Name[1-[[2-chloro-5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)propyl]amino]phenyl]methyl]-3-methylazetidin-3-yl] hydrogen carbonate
SMILESCC[C@@H](Nc1ccc(Cl)c(CN2CC(C)(OC(=O)O)C2)c1)c1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C23H28Cl2N2O3/c1-5-20(16-8-14(2)21(25)15(3)9-16)26-18-6-7-19(24)17(10-18)11-27-12-23(4,13-27)30-22(28)29/h6-10,20,26H,5,11-13H2,1-4H3,(H,28,29)/t20-/m1/s1
InChIKeyFPANKQMSWJWCNZ-HXUWFJFHSA-N
XLogP6.44
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.39
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate
CID 90214724
1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 53340674
3-(azetidin-1-ylmethyl)-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-ethylaniline
CID 141300823
4-[[5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)propyl]amino]-2-methylphenyl]methylamino]butanoic acid
CID 67329275
3-[[5-[1-(4-chloro-3,5-dimethylphenyl)propylamino]-2-methylphenyl]methylamino]-2,2-dimethylpropanoic acid
CID 67359198
1-[[2-chloro-5-[[(1R)-1-(4-chloro-3-methylphenyl)-2-methylpropyl]amino]phenyl]methyl]azetidine-3-carboxylic acid
CID 53339654
[(3R)-1-[[5-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate
CID 90214761
1-[[2-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-5-fluoro-4-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 53339433
1-[[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid
CID 67329621
2-chloro-4-[1-(4-methylphenyl)propylamino]benzamide
CID 43736529
3-[[5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)ethyl]amino]-2-methylphenyl]methylamino]propanoic acid
CID 53339319
N-[1-(3,4-dichlorophenyl)propyl]-4-methylaniline
CID 43765753

Frequently Asked Questions

What is the IUPAC name of [1-[[2-chloro-5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)propyl]amino]phenyl]methyl]-3-methylazetidin-3-yl] hydrogen carbonate?
The IUPAC name of [1-[[2-chloro-5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)propyl]amino]phenyl]methyl]-3-methylazetidin-3-yl] hydrogen carbonate (CID 90214780) is [1-[[2-chloro-5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)propyl]amino]phenyl]methyl]-3-methylazetidin-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-[[2-chloro-5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)propyl]amino]phenyl]methyl]-3-methylazetidin-3-yl] hydrogen carbonate?
The canonical SMILES for [1-[[2-chloro-5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)propyl]amino]phenyl]methyl]-3-methylazetidin-3-yl] hydrogen carbonate is CC[C@@H](Nc1ccc(Cl)c(CN2CC(C)(OC(=O)O)C2)c1)c1cc(C)c(Cl)c(C)c1.
What is the InChIKey of [1-[[2-chloro-5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)propyl]amino]phenyl]methyl]-3-methylazetidin-3-yl] hydrogen carbonate?
The InChIKey is FPANKQMSWJWCNZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H28Cl2N2O3/c1-5-20(16-8-14(2)21(25)15(3)9-16)26-18-6-7-19(24)17(10-18)11-27-12-23(4,13-27)30-22(28)29/h6-10,20,26H,5,11-13H2,1-4H3,(H,28,29)/t20-/m1/s1.
What are the key properties of [1-[[2-chloro-5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)propyl]amino]phenyl]methyl]-3-methylazetidin-3-yl] hydrogen carbonate?
[1-[[2-chloro-5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)propyl]amino]phenyl]methyl]-3-methylazetidin-3-yl] hydrogen carbonate has a molecular weight of 451.39 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-chloro-5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)propyl]amino]phenyl]methyl]-3-methylazetidin-3-yl] hydrogen carbonate is sourced from PubChem (CID 90214780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).