2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-hydroxyazetidin-1-yl)-1-[4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]ethyl]-N-methylacetamide

C22H28Cl2N2O4 — CID 138739081

IUPAC2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-hydroxyazetidin-1-yl)-1-[4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]ethyl]-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CC(O)C1)C1C=CC(OCCO)=CC1
InChIInChI=1S/C22H28Cl2N2O4/c1-25(22(29)11-15-2-7-19(23)20(24)10-15)21(14-26-12-17(28)13-26)16-3-5-18(6-4-16)30-9-8-27/h2-3,5-7,10,16-17,21,27-28H,4,8-9,11-14H2,1H3/t16?,21-/m1/s1
InChIKeyJLFPDWPNBIZNQK-CAWMZFRYSA-N
MW455.38 g/mol
LogP2.51
Rot. Bonds9

About 2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-hydroxyazetidin-1-yl)-1-[4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]ethyl]-N-methylacetamide

2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-hydroxyazetidin-1-yl)-1-[4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]ethyl]-N-methylacetamide (PubChem CID 138739081) has the molecular formula C22H28Cl2N2O4 and a molecular weight of 455.38 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-hydroxyazetidin-1-yl)-1-[4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-hydroxyazetidin-1-yl)-1-[4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]ethyl]-N-methylacetamide
PubChem CID138739081
Molecular FormulaC22H28Cl2N2O4
Molecular Weight455.38 g/mol
Exact Mass454.14
IUPAC Name2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-hydroxyazetidin-1-yl)-1-[4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]ethyl]-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CC(O)C1)C1C=CC(OCCO)=CC1
InChIInChI=1S/C22H28Cl2N2O4/c1-25(22(29)11-15-2-7-19(23)20(24)10-15)21(14-26-12-17(28)13-26)16-3-5-18(6-4-16)30-9-8-27/h2-3,5-7,10,16-17,21,27-28H,4,8-9,11-14H2,1H3/t16?,21-/m1/s1
InChIKeyJLFPDWPNBIZNQK-CAWMZFRYSA-N
XLogP2.51
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-hydroxyazetidin-1-yl)-1-[4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]ethyl]-N-methylacetamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-hydroxyazetidin-1-yl)-1-[4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]ethyl]-N-methylacetamide (CID 138739081) is 2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-hydroxyazetidin-1-yl)-1-[4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]ethyl]-N-methylacetamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-hydroxyazetidin-1-yl)-1-[4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]ethyl]-N-methylacetamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-hydroxyazetidin-1-yl)-1-[4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]ethyl]-N-methylacetamide is CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CC(O)C1)C1C=CC(OCCO)=CC1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-hydroxyazetidin-1-yl)-1-[4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]ethyl]-N-methylacetamide?
The InChIKey is JLFPDWPNBIZNQK-CAWMZFRYSA-N. The full InChI is InChI=1S/C22H28Cl2N2O4/c1-25(22(29)11-15-2-7-19(23)20(24)10-15)21(14-26-12-17(28)13-26)16-3-5-18(6-4-16)30-9-8-27/h2-3,5-7,10,16-17,21,27-28H,4,8-9,11-14H2,1H3/t16?,21-/m1/s1.
What are the key properties of 2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-hydroxyazetidin-1-yl)-1-[4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]ethyl]-N-methylacetamide?
2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-hydroxyazetidin-1-yl)-1-[4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]ethyl]-N-methylacetamide has a molecular weight of 455.38 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-hydroxyazetidin-1-yl)-1-[4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]ethyl]-N-methylacetamide is sourced from PubChem (CID 138739081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).