tert-butyl N-[2-acetyl-5-(3-methoxyphenyl)-3-pyridinyl]carbamate;ethane

C21H28N2O4 — CID 176580229

IUPACtert-butyl N-[2-acetyl-5-(3-methoxyphenyl)-3-pyridinyl]carbamate;ethane
SMILESCC.COc1cccc(-c2cnc(C(C)=O)c(NC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C19H22N2O4.C2H6/c1-12(22)17-16(21-18(23)25-19(2,3)4)10-14(11-20-17)13-7-6-8-15(9-13)24-5;1-2/h6-11H,1-5H3,(H,21,23);1-2H3
InChIKeyVVSHAUMORBKTKP-UHFFFAOYSA-N
MW372.47 g/mol
LogP5.33
Rot. Bonds4

About tert-butyl N-[2-acetyl-5-(3-methoxyphenyl)-3-pyridinyl]carbamate;ethane

tert-butyl N-[2-acetyl-5-(3-methoxyphenyl)-3-pyridinyl]carbamate;ethane (PubChem CID 176580229) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is tert-butyl N-[2-acetyl-5-(3-methoxyphenyl)-3-pyridinyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[2-acetyl-5-(3-methoxyphenyl)-3-pyridinyl]carbamate;ethane
PubChem CID176580229
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Nametert-butyl N-[2-acetyl-5-(3-methoxyphenyl)-3-pyridinyl]carbamate;ethane
SMILESCC.COc1cccc(-c2cnc(C(C)=O)c(NC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C19H22N2O4.C2H6/c1-12(22)17-16(21-18(23)25-19(2,3)4)10-14(11-20-17)13-7-6-8-15(9-13)24-5;1-2/h6-11H,1-5H3,(H,21,23);1-2H3
InChIKeyVVSHAUMORBKTKP-UHFFFAOYSA-N
XLogP5.33
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.47
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[3-(2,2-difluoroethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
CID 177119180
tert-butyl N-[5-[3-(1,1-difluoroethyl)phenyl]-2-(2-methylpropanoyl)-3-pyridinyl]carbamate
CID 177118835
tert-butyl N-[5-(3-cyclopropylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]carbamate
CID 176579345
tert-butyl N-[2-[2-(2-aminoethoxy)ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]carbamate
CID 176581654
tert-butyl N-[2-[[5-(3-methoxyphenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate
CID 54010314
tert-butyl N-(6-methoxynaphthalen-1-yl)carbamate
CID 12843045
tert-butyl N-[4-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]carbamate
CID 59262979
tert-butyl N-(4-methoxy-2-prop-1-en-2-ylphenyl)carbamate
CID 71540754
tert-butyl N-[3-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]amino]-2-methyl-3-oxopropyl]carbamate
CID 155271868
5-(3-ethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-2-carboxylic acid
CID 176581566
tert-butyl N-(4-acetyl-2-pyridinyl)carbamate;tert-butyl N-(4-methoxy-2-pyridinyl)carbamate
CID 158085434
N-[2-acetyl-5-(3-ethylphenyl)-3-pyridinyl]-2-[(3-methylphenyl)methylamino]acetamide
CID 176576687

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-acetyl-5-(3-methoxyphenyl)-3-pyridinyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[2-acetyl-5-(3-methoxyphenyl)-3-pyridinyl]carbamate;ethane (CID 176580229) is tert-butyl N-[2-acetyl-5-(3-methoxyphenyl)-3-pyridinyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[2-acetyl-5-(3-methoxyphenyl)-3-pyridinyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[2-acetyl-5-(3-methoxyphenyl)-3-pyridinyl]carbamate;ethane is CC.COc1cccc(-c2cnc(C(C)=O)c(NC(=O)OC(C)(C)C)c2)c1.
What is the InChIKey of tert-butyl N-[2-acetyl-5-(3-methoxyphenyl)-3-pyridinyl]carbamate;ethane?
The InChIKey is VVSHAUMORBKTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4.C2H6/c1-12(22)17-16(21-18(23)25-19(2,3)4)10-14(11-20-17)13-7-6-8-15(9-13)24-5;1-2/h6-11H,1-5H3,(H,21,23);1-2H3.
What are the key properties of tert-butyl N-[2-acetyl-5-(3-methoxyphenyl)-3-pyridinyl]carbamate;ethane?
tert-butyl N-[2-acetyl-5-(3-methoxyphenyl)-3-pyridinyl]carbamate;ethane has a molecular weight of 372.47 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-acetyl-5-(3-methoxyphenyl)-3-pyridinyl]carbamate;ethane is sourced from PubChem (CID 176580229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).