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

C14H21N3O3 — CID 22718169

IUPACtert-butyl N-[(1-anilino-1-oxopropan-2-yl)amino]carbamate
SMILESCC(NNC(=O)OC(C)(C)C)C(=O)Nc1ccccc1
InChIInChI=1S/C14H21N3O3/c1-10(16-17-13(19)20-14(2,3)4)12(18)15-11-8-6-5-7-9-11/h5-10,16H,1-4H3,(H,15,18)(H,17,19)
InChIKeySBJFTKZJTKDWSH-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.04
Rot. Bonds4

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

tert-butyl N-[(1-anilino-1-oxopropan-2-yl)amino]carbamate (PubChem CID 22718169) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is tert-butyl N-[(1-anilino-1-oxopropan-2-yl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1-anilino-1-oxopropan-2-yl)amino]carbamate
PubChem CID22718169
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Nametert-butyl N-[(1-anilino-1-oxopropan-2-yl)amino]carbamate
SMILESCC(NNC(=O)OC(C)(C)C)C(=O)Nc1ccccc1
InChIInChI=1S/C14H21N3O3/c1-10(16-17-13(19)20-14(2,3)4)12(18)15-11-8-6-5-7-9-11/h5-10,16H,1-4H3,(H,15,18)(H,17,19)
InChIKeySBJFTKZJTKDWSH-UHFFFAOYSA-N
XLogP2.04
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.04
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-(4-methylanilino)-1-oxopropan-2-yl]amino]carbamate
CID 134508363
tert-butyl N-[[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]carbamate;ethane
CID 145199288
tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
CID 14440793
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-phenylcarbamate;ethane;molecular hydrogen
CID 143200199
tert-butyl N-[(3R)-1-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-5-(tert-butylamino)-1,5-dioxopentan-3-yl]carbamate
CID 118899179
tert-butyl N-[1-[[2-methyl-5-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate
CID 90200402
2-(3,3-dimethylbutan-2-ylamino)-N-phenylpropanamide
CID 113457786
tert-butyl N-[(E,2S)-5-anilino-4-methyl-5-oxopent-3-en-2-yl]carbamate
CID 15545961
2-[(1-anilino-1-oxopropan-2-yl)amino]-2-methylpropanamide
CID 61219044
(2S)-2-(methylamino)-N-phenylpropanamide;hydrochloride
CID 70254304
tert-butyl N-[1-oxo-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
CID 71505185

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1-anilino-1-oxopropan-2-yl)amino]carbamate?
The IUPAC name of tert-butyl N-[(1-anilino-1-oxopropan-2-yl)amino]carbamate (CID 22718169) is tert-butyl N-[(1-anilino-1-oxopropan-2-yl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[(1-anilino-1-oxopropan-2-yl)amino]carbamate?
The canonical SMILES for tert-butyl N-[(1-anilino-1-oxopropan-2-yl)amino]carbamate is CC(NNC(=O)OC(C)(C)C)C(=O)Nc1ccccc1.
What is the InChIKey of tert-butyl N-[(1-anilino-1-oxopropan-2-yl)amino]carbamate?
The InChIKey is SBJFTKZJTKDWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10(16-17-13(19)20-14(2,3)4)12(18)15-11-8-6-5-7-9-11/h5-10,16H,1-4H3,(H,15,18)(H,17,19).
What are the key properties of tert-butyl N-[(1-anilino-1-oxopropan-2-yl)amino]carbamate?
tert-butyl N-[(1-anilino-1-oxopropan-2-yl)amino]carbamate has a molecular weight of 279.34 g/mol, XLogP of 2.04, 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-anilino-1-oxopropan-2-yl)amino]carbamate is sourced from PubChem (CID 22718169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).