tert-butyl N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate

C16H24N2O3 — CID 14440786

IUPACtert-butyl N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
SMILESCc1cc(C)cc(NC(=O)C(C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H24N2O3/c1-10-7-11(2)9-13(8-10)18-14(19)12(3)17-15(20)21-16(4,5)6/h7-9,12H,1-6H3,(H,17,20)(H,18,19)
InChIKeyGRHJKWHWEXLLBF-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.16
Rot. Bonds3

About tert-butyl N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate (PubChem CID 14440786) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is tert-butyl N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
PubChem CID14440786
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nametert-butyl N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
SMILESCc1cc(C)cc(NC(=O)C(C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H24N2O3/c1-10-7-11(2)9-13(8-10)18-14(19)12(3)17-15(20)21-16(4,5)6/h7-9,12H,1-6H3,(H,17,20)(H,18,19)
InChIKeyGRHJKWHWEXLLBF-UHFFFAOYSA-N
XLogP3.16
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2R)-1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440788
tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate
CID 163359763
3,5-bis[[(2S)-2-[[3,5-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoyl]amino]propanoyl]amino]benzoic acid
CID 102088002
tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane
CID 143766104
tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate
CID 43184932
tert-butyl N-[1-(3-chloro-4-fluoro-5-methylanilino)-1-oxopropan-2-yl]carbamate
CID 91297307
tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749
tert-butyl N-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]carbamate
CID 51938329
tert-butyl N-[1-oxo-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
CID 71505185
methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
CID 11110067
tert-butyl N-[(2S)-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-oxopropan-2-yl]carbamate
CID 101469112
2-(hydroxymethyl)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzenesulfonic acid
CID 155320256

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate (CID 14440786) is tert-butyl N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate is Cc1cc(C)cc(NC(=O)C(C)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate?
The InChIKey is GRHJKWHWEXLLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-10-7-11(2)9-13(8-10)18-14(19)12(3)17-15(20)21-16(4,5)6/h7-9,12H,1-6H3,(H,17,20)(H,18,19).
What are the key properties of tert-butyl N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate has a molecular weight of 292.38 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 14440786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).