tert-butyl N-[5-methyl-6-(4-methylanilino)-4-methylidene-6-oxohexan-2-yl]carbamate

C20H30N2O3 — CID 146204294

IUPACtert-butyl N-[5-methyl-6-(4-methylanilino)-4-methylidene-6-oxohexan-2-yl]carbamate
SMILESC=C(CC(C)NC(=O)OC(C)(C)C)C(C)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C20H30N2O3/c1-13-8-10-17(11-9-13)22-18(23)16(4)14(2)12-15(3)21-19(24)25-20(5,6)7/h8-11,15-16H,2,12H2,1,3-7H3,(H,21,24)(H,22,23)
InChIKeyAJHWJCKOMPZFTC-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.43
Rot. Bonds6

About tert-butyl N-[5-methyl-6-(4-methylanilino)-4-methylidene-6-oxohexan-2-yl]carbamate

tert-butyl N-[5-methyl-6-(4-methylanilino)-4-methylidene-6-oxohexan-2-yl]carbamate (PubChem CID 146204294) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is tert-butyl N-[5-methyl-6-(4-methylanilino)-4-methylidene-6-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-methyl-6-(4-methylanilino)-4-methylidene-6-oxohexan-2-yl]carbamate
PubChem CID146204294
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Nametert-butyl N-[5-methyl-6-(4-methylanilino)-4-methylidene-6-oxohexan-2-yl]carbamate
SMILESC=C(CC(C)NC(=O)OC(C)(C)C)C(C)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C20H30N2O3/c1-13-8-10-17(11-9-13)22-18(23)16(4)14(2)12-15(3)21-19(24)25-20(5,6)7/h8-11,15-16H,2,12H2,1,3-7H3,(H,21,24)(H,22,23)
InChIKeyAJHWJCKOMPZFTC-UHFFFAOYSA-N
XLogP4.43
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-(4-methylanilino)-1-oxopropan-2-yl]amino]carbamate
CID 134508363
tert-butyl N-[1-oxo-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
CID 71505185
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947309
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-[(2R)-4-(2-methylanilino)-4-oxobutan-2-yl]carbamate
CID 95781912
tert-butyl N-[3-(4-methylanilino)-3-oxo-2-thiophen-3-ylpropyl]carbamate;ethane
CID 143931408
tert-butyl N-methyl-N-[1-[4-[(4-methylphenyl)methoxycarbonylamino]phenyl]ethyl]carbamate
CID 171824486
tert-butyl N-[(1S,2S)-1-(4-methylphenyl)-2-nitropropyl]carbamate
CID 135055962
tert-butyl N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 102474491
tert-butyl N-[(2S)-1-[methyl-[(4-methylphenyl)methylsulfonyl]amino]propan-2-yl]carbamate
CID 110315342

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-methyl-6-(4-methylanilino)-4-methylidene-6-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-methyl-6-(4-methylanilino)-4-methylidene-6-oxohexan-2-yl]carbamate (CID 146204294) is tert-butyl N-[5-methyl-6-(4-methylanilino)-4-methylidene-6-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-methyl-6-(4-methylanilino)-4-methylidene-6-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-methyl-6-(4-methylanilino)-4-methylidene-6-oxohexan-2-yl]carbamate is C=C(CC(C)NC(=O)OC(C)(C)C)C(C)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of tert-butyl N-[5-methyl-6-(4-methylanilino)-4-methylidene-6-oxohexan-2-yl]carbamate?
The InChIKey is AJHWJCKOMPZFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-13-8-10-17(11-9-13)22-18(23)16(4)14(2)12-15(3)21-19(24)25-20(5,6)7/h8-11,15-16H,2,12H2,1,3-7H3,(H,21,24)(H,22,23).
What are the key properties of tert-butyl N-[5-methyl-6-(4-methylanilino)-4-methylidene-6-oxohexan-2-yl]carbamate?
tert-butyl N-[5-methyl-6-(4-methylanilino)-4-methylidene-6-oxohexan-2-yl]carbamate has a molecular weight of 346.47 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-methyl-6-(4-methylanilino)-4-methylidene-6-oxohexan-2-yl]carbamate is sourced from PubChem (CID 146204294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).