[1-[2-chloro-5-(dimethylcarbamoyl)anilino]-3-ethoxy-1,3-dioxopropan-2-yl] 4-methylbenzoate

C22H23ClN2O6 — CID 18339482

IUPAC[1-[2-chloro-5-(dimethylcarbamoyl)anilino]-3-ethoxy-1,3-dioxopropan-2-yl] 4-methylbenzoate
SMILESCCOC(=O)C(OC(=O)c1ccc(C)cc1)C(=O)Nc1cc(C(=O)N(C)C)ccc1Cl
InChIInChI=1S/C22H23ClN2O6/c1-5-30-22(29)18(31-21(28)14-8-6-13(2)7-9-14)19(26)24-17-12-15(10-11-16(17)23)20(27)25(3)4/h6-12,18H,5H2,1-4H3,(H,24,26)
InChIKeyPOAAZAHIUKCAPB-UHFFFAOYSA-N
MW446.89 g/mol
LogP3.08
Rot. Bonds7

About [1-[2-chloro-5-(dimethylcarbamoyl)anilino]-3-ethoxy-1,3-dioxopropan-2-yl] 4-methylbenzoate

[1-[2-chloro-5-(dimethylcarbamoyl)anilino]-3-ethoxy-1,3-dioxopropan-2-yl] 4-methylbenzoate (PubChem CID 18339482) has the molecular formula C22H23ClN2O6 and a molecular weight of 446.89 g/mol. Its IUPAC name is [1-[2-chloro-5-(dimethylcarbamoyl)anilino]-3-ethoxy-1,3-dioxopropan-2-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[1-[2-chloro-5-(dimethylcarbamoyl)anilino]-3-ethoxy-1,3-dioxopropan-2-yl] 4-methylbenzoate
PubChem CID18339482
Molecular FormulaC22H23ClN2O6
Molecular Weight446.89 g/mol
Exact Mass446.12
IUPAC Name[1-[2-chloro-5-(dimethylcarbamoyl)anilino]-3-ethoxy-1,3-dioxopropan-2-yl] 4-methylbenzoate
SMILESCCOC(=O)C(OC(=O)c1ccc(C)cc1)C(=O)Nc1cc(C(=O)N(C)C)ccc1Cl
InChIInChI=1S/C22H23ClN2O6/c1-5-30-22(29)18(31-21(28)14-8-6-13(2)7-9-14)19(26)24-17-12-15(10-11-16(17)23)20(27)25(3)4/h6-12,18H,5H2,1-4H3,(H,24,26)
InChIKeyPOAAZAHIUKCAPB-UHFFFAOYSA-N
XLogP3.08
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[[(2S)-2-aminohexanoyl]amino]-4-chloro-N,N-dimethylbenzamide
CID 107143904
3-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-chloro-N,N-dimethylbenzamide
CID 79011608
3-[(2-amino-2-methylpropanoyl)amino]-4-chloro-N,N-dimethylbenzamide
CID 61265397
4-chloro-N,N-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]benzamide
CID 55669871
ethyl 4-chloro-3-[[3-(2-chloro-5-ethoxycarbonylanilino)-2-methyl-3-oxopropanoyl]amino]benzoate
CID 20719550
3-[(5-amino-2-methylpentanoyl)amino]-4-chloro-N,N-dimethylbenzamide
CID 104683767
3-[(2-bromo-3-methylbutanoyl)amino]-4-chloro-N,N-dimethylbenzamide
CID 43696142
4-chloro-N,N-dimethyl-3-[[2-(methylamino)acetyl]amino]benzamide
CID 43697266
4-chloro-N,N-dimethyl-3-(pentan-3-ylamino)benzamide
CID 43738776
4-chloro-N,N-dimethyl-3-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzamide
CID 55778208
3-[[2-(tert-butylamino)acetyl]amino]-4-chloro-N,N-dimethylbenzamide
CID 78954083
ethyl 2-[(2-chloro-5-methylphenyl)carbamoyl]-3,3-dimethylbutanoate
CID 104918215

Frequently Asked Questions

What is the IUPAC name of [1-[2-chloro-5-(dimethylcarbamoyl)anilino]-3-ethoxy-1,3-dioxopropan-2-yl] 4-methylbenzoate?
The IUPAC name of [1-[2-chloro-5-(dimethylcarbamoyl)anilino]-3-ethoxy-1,3-dioxopropan-2-yl] 4-methylbenzoate (CID 18339482) is [1-[2-chloro-5-(dimethylcarbamoyl)anilino]-3-ethoxy-1,3-dioxopropan-2-yl] 4-methylbenzoate.
What is the SMILES notation for [1-[2-chloro-5-(dimethylcarbamoyl)anilino]-3-ethoxy-1,3-dioxopropan-2-yl] 4-methylbenzoate?
The canonical SMILES for [1-[2-chloro-5-(dimethylcarbamoyl)anilino]-3-ethoxy-1,3-dioxopropan-2-yl] 4-methylbenzoate is CCOC(=O)C(OC(=O)c1ccc(C)cc1)C(=O)Nc1cc(C(=O)N(C)C)ccc1Cl.
What is the InChIKey of [1-[2-chloro-5-(dimethylcarbamoyl)anilino]-3-ethoxy-1,3-dioxopropan-2-yl] 4-methylbenzoate?
The InChIKey is POAAZAHIUKCAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O6/c1-5-30-22(29)18(31-21(28)14-8-6-13(2)7-9-14)19(26)24-17-12-15(10-11-16(17)23)20(27)25(3)4/h6-12,18H,5H2,1-4H3,(H,24,26).
What are the key properties of [1-[2-chloro-5-(dimethylcarbamoyl)anilino]-3-ethoxy-1,3-dioxopropan-2-yl] 4-methylbenzoate?
[1-[2-chloro-5-(dimethylcarbamoyl)anilino]-3-ethoxy-1,3-dioxopropan-2-yl] 4-methylbenzoate has a molecular weight of 446.89 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-chloro-5-(dimethylcarbamoyl)anilino]-3-ethoxy-1,3-dioxopropan-2-yl] 4-methylbenzoate is sourced from PubChem (CID 18339482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).