tert-butyl N-[4-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C18H28N2O4 — CID 87243674

IUPACtert-butyl N-[4-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(CNCC(C)C(C=O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H28N2O4/c1-13(16(12-21)20-17(22)24-18(2,3)4)10-19-11-14-6-8-15(23-5)9-7-14/h6-9,12-13,16,19H,10-11H2,1-5H3,(H,20,22)
InChIKeyXLKFEKUOAPROJS-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.51
Rot. Bonds8

About tert-butyl N-[4-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[4-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 87243674) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is tert-butyl N-[4-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID87243674
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Nametert-butyl N-[4-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(CNCC(C)C(C=O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H28N2O4/c1-13(16(12-21)20-17(22)24-18(2,3)4)10-19-11-14-6-8-15(23-5)9-7-14/h6-9,12-13,16,19H,10-11H2,1-5H3,(H,20,22)
InChIKeyXLKFEKUOAPROJS-UHFFFAOYSA-N
XLogP2.51
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-cyclopropyl-2-[(4-methoxyphenyl)methylamino]ethyl]carbamate
CID 103872184
tert-butyl (2R)-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate
CID 94133637
tert-butyl (2S)-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate
CID 94133636
tert-butyl N-[1-(4-methoxyphenyl)-4-oxobutan-2-yl]carbamate
CID 73030796
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
tert-butyl N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091062
tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate
CID 111828299
tert-butyl N-[2-(4-methoxyphenyl)-3-oxopropyl]carbamate
CID 84730391
tert-butyl N-[(2S,3S)-1-(benzylamino)-3-methylpentan-2-yl]carbamate
CID 142634434
tert-butyl N-[(2S)-1-(4-methoxyphenyl)imino-3-methylbutan-2-yl]carbamate
CID 15675085
tert-butyl N-[1-[(4-hydroxy-3-methoxyphenyl)methylamino]propan-2-yl]carbamate
CID 107247978
tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate;hydroiodide
CID 111828298

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 87243674) is tert-butyl N-[4-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is COc1ccc(CNCC(C)C(C=O)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is XLKFEKUOAPROJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-13(16(12-21)20-17(22)24-18(2,3)4)10-19-11-14-6-8-15(23-5)9-7-14/h6-9,12-13,16,19H,10-11H2,1-5H3,(H,20,22).
What are the key properties of tert-butyl N-[4-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[4-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 336.43 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 87243674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).