[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate

C20H22N2O4 — CID 5167095

IUPAC[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
SMILESCc1cccc(NC(=O)C(C)OC(=O)CNC(=O)c2ccccc2)c1C
InChIInChI=1S/C20H22N2O4/c1-13-8-7-11-17(14(13)2)22-19(24)15(3)26-18(23)12-21-20(25)16-9-5-4-6-10-16/h4-11,15H,12H2,1-3H3,(H,21,25)(H,22,24)
InChIKeyHCTHFWWVLDPWRW-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.60
Rot. Bonds6

About [1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate

[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate (PubChem CID 5167095) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is [1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate.

Molecular Properties

Compound Name[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
PubChem CID5167095
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
SMILESCc1cccc(NC(=O)C(C)OC(=O)CNC(=O)c2ccccc2)c1C
InChIInChI=1S/C20H22N2O4/c1-13-8-7-11-17(14(13)2)22-19(24)15(3)26-18(23)12-21-20(25)16-9-5-4-6-10-16/h4-11,15H,12H2,1-3H3,(H,21,25)(H,22,24)
InChIKeyHCTHFWWVLDPWRW-UHFFFAOYSA-N
XLogP2.60
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7709454
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 55318942
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363857
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363856
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate
CID 7878949
[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
CID 42969052
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783255
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
CID 46791832
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7882309
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 42968944
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363834
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662703

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate?
The IUPAC name of [1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate (CID 5167095) is [1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate.
What is the SMILES notation for [1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate?
The canonical SMILES for [1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate is Cc1cccc(NC(=O)C(C)OC(=O)CNC(=O)c2ccccc2)c1C.
What is the InChIKey of [1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate?
The InChIKey is HCTHFWWVLDPWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13-8-7-11-17(14(13)2)22-19(24)15(3)26-18(23)12-21-20(25)16-9-5-4-6-10-16/h4-11,15H,12H2,1-3H3,(H,21,25)(H,22,24).
What are the key properties of [1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate?
[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate has a molecular weight of 354.41 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate is sourced from PubChem (CID 5167095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).