benzyl N-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]carbamate

C19H22N2O3 — CID 23822673

IUPACbenzyl N-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(C)c(NC(=O)C(C)NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)21-18(22)15(3)20-19(23)24-12-16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyYATWEFVRZHELMY-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.56
Rot. Bonds5

About benzyl N-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]carbamate

benzyl N-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]carbamate (PubChem CID 23822673) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is benzyl N-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
PubChem CID23822673
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Namebenzyl N-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(C)c(NC(=O)C(C)NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)21-18(22)15(3)20-19(23)24-12-16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyYATWEFVRZHELMY-UHFFFAOYSA-N
XLogP3.56
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[(2S,3S)-1-(5-fluoro-2-methylanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611353
benzyl N-[1-(2-amino-4-chloroanilino)-1-oxopropan-2-yl]carbamate
CID 59848583
benzyl N-[(2S)-1-(2-hydroxy-4-methylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 16573616
benzyl N-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 67654801
benzyl N-[(2S)-1-(3-methylphenyl)-1-oxopropan-2-yl]carbamate
CID 101373667
benzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470315
benzyl N-[(2R)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470316
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-(2-ethyl-5-methylphenyl)carbamate
CID 174585145
benzyl N-(2-bromo-5-methylphenyl)carbamate
CID 130581055

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]carbamate (CID 23822673) is benzyl N-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]carbamate is Cc1ccc(C)c(NC(=O)C(C)NC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]carbamate?
The InChIKey is YATWEFVRZHELMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)21-18(22)15(3)20-19(23)24-12-16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H,20,23)(H,21,22).
What are the key properties of benzyl N-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]carbamate?
benzyl N-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]carbamate has a molecular weight of 326.40 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 23822673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).