tert-butyl N-[[1-(4-methylanilino)-1-oxopropan-2-yl]amino]carbamate

C15H23N3O3 — CID 134508363

IUPACtert-butyl N-[[1-(4-methylanilino)-1-oxopropan-2-yl]amino]carbamate
SMILESCc1ccc(NC(=O)C(C)NNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H23N3O3/c1-10-6-8-12(9-7-10)16-13(19)11(2)17-18-14(20)21-15(3,4)5/h6-9,11,17H,1-5H3,(H,16,19)(H,18,20)
InChIKeyWAWCZZHQBHIOAU-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.35
Rot. Bonds4

About tert-butyl N-[[1-(4-methylanilino)-1-oxopropan-2-yl]amino]carbamate

tert-butyl N-[[1-(4-methylanilino)-1-oxopropan-2-yl]amino]carbamate (PubChem CID 134508363) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is tert-butyl N-[[1-(4-methylanilino)-1-oxopropan-2-yl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(4-methylanilino)-1-oxopropan-2-yl]amino]carbamate
PubChem CID134508363
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Nametert-butyl N-[[1-(4-methylanilino)-1-oxopropan-2-yl]amino]carbamate
SMILESCc1ccc(NC(=O)C(C)NNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H23N3O3/c1-10-6-8-12(9-7-10)16-13(19)11(2)17-18-14(20)21-15(3,4)5/h6-9,11,17H,1-5H3,(H,16,19)(H,18,20)
InChIKeyWAWCZZHQBHIOAU-UHFFFAOYSA-N
XLogP2.35
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1-anilino-1-oxopropan-2-yl)amino]carbamate
CID 22718169
tert-butyl N-[[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]carbamate;ethane
CID 145199288
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
tert-butyl N-[1-oxo-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
CID 71505185
tert-butyl N-[5-methyl-6-(4-methylanilino)-4-methylidene-6-oxohexan-2-yl]carbamate
CID 146204294
tert-butyl N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440786
tert-butyl N-[(2R)-1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440788
tert-butyl N-[3-(4-methylanilino)-3-oxo-2-thiophen-3-ylpropyl]carbamate;ethane
CID 143931408
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947309
tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate
CID 43184932
2-(2-methylbutan-2-ylamino)-N-(4-methylphenyl)propanamide
CID 60647573
methyl 2-hydroxy-2-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]acetate
CID 171536041

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(4-methylanilino)-1-oxopropan-2-yl]amino]carbamate?
The IUPAC name of tert-butyl N-[[1-(4-methylanilino)-1-oxopropan-2-yl]amino]carbamate (CID 134508363) is tert-butyl N-[[1-(4-methylanilino)-1-oxopropan-2-yl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(4-methylanilino)-1-oxopropan-2-yl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[1-(4-methylanilino)-1-oxopropan-2-yl]amino]carbamate is Cc1ccc(NC(=O)C(C)NNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[[1-(4-methylanilino)-1-oxopropan-2-yl]amino]carbamate?
The InChIKey is WAWCZZHQBHIOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-10-6-8-12(9-7-10)16-13(19)11(2)17-18-14(20)21-15(3,4)5/h6-9,11,17H,1-5H3,(H,16,19)(H,18,20).
What are the key properties of tert-butyl N-[[1-(4-methylanilino)-1-oxopropan-2-yl]amino]carbamate?
tert-butyl N-[[1-(4-methylanilino)-1-oxopropan-2-yl]amino]carbamate has a molecular weight of 293.37 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(4-methylanilino)-1-oxopropan-2-yl]amino]carbamate is sourced from PubChem (CID 134508363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).