4-acetamido-N-[(2R,3R)-3-chloro-2-(4-methylphenyl)-4-oxoazetidin-1-yl]-2-ethoxybenzamide

C21H22ClN3O4 — CID 9430179

IUPAC4-acetamido-N-[(2R,3R)-3-chloro-2-(4-methylphenyl)-4-oxoazetidin-1-yl]-2-ethoxybenzamide
SMILESCCOc1cc(NC(C)=O)ccc1C(=O)NN1C(=O)[C@H](Cl)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C21H22ClN3O4/c1-4-29-17-11-15(23-13(3)26)9-10-16(17)20(27)24-25-19(18(22)21(25)28)14-7-5-12(2)6-8-14/h5-11,18-19H,4H2,1-3H3,(H,23,26)(H,24,27)/t18-,19-/m1/s1
InChIKeyKLYGNBXNPYWCON-RTBURBONSA-N
MW415.88 g/mol
LogP3.19
Rot. Bonds6

About 4-acetamido-N-[(2R,3R)-3-chloro-2-(4-methylphenyl)-4-oxoazetidin-1-yl]-2-ethoxybenzamide

4-acetamido-N-[(2R,3R)-3-chloro-2-(4-methylphenyl)-4-oxoazetidin-1-yl]-2-ethoxybenzamide (PubChem CID 9430179) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is 4-acetamido-N-[(2R,3R)-3-chloro-2-(4-methylphenyl)-4-oxoazetidin-1-yl]-2-ethoxybenzamide.

Molecular Properties

Compound Name4-acetamido-N-[(2R,3R)-3-chloro-2-(4-methylphenyl)-4-oxoazetidin-1-yl]-2-ethoxybenzamide
PubChem CID9430179
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name4-acetamido-N-[(2R,3R)-3-chloro-2-(4-methylphenyl)-4-oxoazetidin-1-yl]-2-ethoxybenzamide
SMILESCCOc1cc(NC(C)=O)ccc1C(=O)NN1C(=O)[C@H](Cl)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C21H22ClN3O4/c1-4-29-17-11-15(23-13(3)26)9-10-16(17)20(27)24-25-19(18(22)21(25)28)14-7-5-12(2)6-8-14/h5-11,18-19H,4H2,1-3H3,(H,23,26)(H,24,27)/t18-,19-/m1/s1
InChIKeyKLYGNBXNPYWCON-RTBURBONSA-N
XLogP3.19
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-acetamido-N-[(2S,5R)-2-(4-chlorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-2-ethoxybenzamide
CID 1276847
4-acetamido-N-[(2R,3S)-2-(2-chlorophenyl)-4-oxo-3-phenoxyazetidin-1-yl]-2-ethoxybenzamide
CID 1276915
4-acetamido-N-[2-(2-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-ethoxybenzamide
CID 3340394
N-(3,4-diethoxyphenyl)acetamide
CID 13120229
N-(3-amino-4-ethoxyphenyl)acetamide
CID 28207
4-acetamido-N-(1-benzylpiperidin-4-yl)-2-phenylmethoxybenzamide
CID 154225250
1-(4-methylphenyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869610
N-[4-[[[cyano-(4-hydroxyphenyl)methyl]amino]carbamoyl]-3-ethoxyphenyl]acetamide
CID 3869345
N-[3-(2,2-dihydroxyethylamino)-4-ethoxyphenyl]acetamide
CID 21453600
N-(4-ethoxy-3-fluorophenyl)-2-fluoro-4-methylbenzamide
CID 115678718
4-acetamido-2-ethoxy-N-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]benzamide
CID 5472082
N-(4-ethoxy-3-methoxyphenyl)-2,5-dimethylbenzamide
CID 9100356

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[(2R,3R)-3-chloro-2-(4-methylphenyl)-4-oxoazetidin-1-yl]-2-ethoxybenzamide?
The IUPAC name of 4-acetamido-N-[(2R,3R)-3-chloro-2-(4-methylphenyl)-4-oxoazetidin-1-yl]-2-ethoxybenzamide (CID 9430179) is 4-acetamido-N-[(2R,3R)-3-chloro-2-(4-methylphenyl)-4-oxoazetidin-1-yl]-2-ethoxybenzamide.
What is the SMILES notation for 4-acetamido-N-[(2R,3R)-3-chloro-2-(4-methylphenyl)-4-oxoazetidin-1-yl]-2-ethoxybenzamide?
The canonical SMILES for 4-acetamido-N-[(2R,3R)-3-chloro-2-(4-methylphenyl)-4-oxoazetidin-1-yl]-2-ethoxybenzamide is CCOc1cc(NC(C)=O)ccc1C(=O)NN1C(=O)[C@H](Cl)[C@H]1c1ccc(C)cc1.
What is the InChIKey of 4-acetamido-N-[(2R,3R)-3-chloro-2-(4-methylphenyl)-4-oxoazetidin-1-yl]-2-ethoxybenzamide?
The InChIKey is KLYGNBXNPYWCON-RTBURBONSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c1-4-29-17-11-15(23-13(3)26)9-10-16(17)20(27)24-25-19(18(22)21(25)28)14-7-5-12(2)6-8-14/h5-11,18-19H,4H2,1-3H3,(H,23,26)(H,24,27)/t18-,19-/m1/s1.
What are the key properties of 4-acetamido-N-[(2R,3R)-3-chloro-2-(4-methylphenyl)-4-oxoazetidin-1-yl]-2-ethoxybenzamide?
4-acetamido-N-[(2R,3R)-3-chloro-2-(4-methylphenyl)-4-oxoazetidin-1-yl]-2-ethoxybenzamide has a molecular weight of 415.88 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[(2R,3R)-3-chloro-2-(4-methylphenyl)-4-oxoazetidin-1-yl]-2-ethoxybenzamide is sourced from PubChem (CID 9430179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).