tert-butyl N-[4-ethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamate;ethylbenzene;prop-1-yne

C28H41N3O4 — CID 142394079

IUPACtert-butyl N-[4-ethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamate;ethylbenzene;prop-1-yne
SMILESC#CC.CCc1cc(NC(=O)OC(C)(C)C)nc(NC(=O)OC(C)(C)C)c1.CCc1ccccc1
InChIInChI=1S/C17H27N3O4.C8H10.C3H4/c1-8-11-9-12(19-14(21)23-16(2,3)4)18-13(10-11)20-15(22)24-17(5,6)7;1-2-8-6-4-3-5-7-8;1-3-2/h9-10H,8H2,1-7H3,(H2,18,19,20,21,22);3-7H,2H2,1H3;1H,2H3
InChIKeyROAYYTVWGZNZON-UHFFFAOYSA-N
MW483.65 g/mol
LogP7.23
Rot. Bonds4

About tert-butyl N-[4-ethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamate;ethylbenzene;prop-1-yne

tert-butyl N-[4-ethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamate;ethylbenzene;prop-1-yne (PubChem CID 142394079) has the molecular formula C28H41N3O4 and a molecular weight of 483.65 g/mol. Its IUPAC name is tert-butyl N-[4-ethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamate;ethylbenzene;prop-1-yne.

Molecular Properties

Compound Nametert-butyl N-[4-ethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamate;ethylbenzene;prop-1-yne
PubChem CID142394079
Molecular FormulaC28H41N3O4
Molecular Weight483.65 g/mol
Exact Mass483.31
IUPAC Nametert-butyl N-[4-ethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamate;ethylbenzene;prop-1-yne
SMILESC#CC.CCc1cc(NC(=O)OC(C)(C)C)nc(NC(=O)OC(C)(C)C)c1.CCc1ccccc1
InChIInChI=1S/C17H27N3O4.C8H10.C3H4/c1-8-11-9-12(19-14(21)23-16(2,3)4)18-13(10-11)20-15(22)24-17(5,6)7;1-2-8-6-4-3-5-7-8;1-3-2/h9-10H,8H2,1-7H3,(H2,18,19,20,21,22);3-7H,2H2,1H3;1H,2H3
InChIKeyROAYYTVWGZNZON-UHFFFAOYSA-N
XLogP7.23
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-ethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamate;ethylbenzene;prop-1-yne with MolForge

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Related Compounds

tert-butyl N-[4-(hydroxymethyl)quinolin-2-yl]carbamate
CID 118669396
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
tert-butyl N-[6-(4-ethylanilino)pyridazin-3-yl]carbamate
CID 113046746
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
tert-butyl N-(3-ethyl-5-formamidophenyl)carbamate
CID 144969625
tert-butyl N-(4-acetylquinolin-2-yl)carbamate
CID 118689136
ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
CID 19349079
tert-butyl N-(5-cyano-6-ethyl-2-pyridinyl)carbamate
CID 18926411
tert-butyl N-(6-amino-2-ethylsulfanylpyrimidin-4-yl)carbamate
CID 101332601
ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypyridine-3-carboxylate
CID 71144248
tert-butyl N-[4-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-2-pyridinyl]carbamate
CID 71000664
tert-butyl N-phenylcarbamate;ethane;molecular hydrogen
CID 143200199

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-ethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamate;ethylbenzene;prop-1-yne?
The IUPAC name of tert-butyl N-[4-ethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamate;ethylbenzene;prop-1-yne (CID 142394079) is tert-butyl N-[4-ethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamate;ethylbenzene;prop-1-yne.
What is the SMILES notation for tert-butyl N-[4-ethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamate;ethylbenzene;prop-1-yne?
The canonical SMILES for tert-butyl N-[4-ethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamate;ethylbenzene;prop-1-yne is C#CC.CCc1cc(NC(=O)OC(C)(C)C)nc(NC(=O)OC(C)(C)C)c1.CCc1ccccc1.
What is the InChIKey of tert-butyl N-[4-ethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamate;ethylbenzene;prop-1-yne?
The InChIKey is ROAYYTVWGZNZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4.C8H10.C3H4/c1-8-11-9-12(19-14(21)23-16(2,3)4)18-13(10-11)20-15(22)24-17(5,6)7;1-2-8-6-4-3-5-7-8;1-3-2/h9-10H,8H2,1-7H3,(H2,18,19,20,21,22);3-7H,2H2,1H3;1H,2H3.
What are the key properties of tert-butyl N-[4-ethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamate;ethylbenzene;prop-1-yne?
tert-butyl N-[4-ethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamate;ethylbenzene;prop-1-yne has a molecular weight of 483.65 g/mol, XLogP of 7.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-ethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamate;ethylbenzene;prop-1-yne is sourced from PubChem (CID 142394079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).