tert-butyl 4-[2-methyl-7-(methylcarbamoyl)-1-benzofuran-4-yl]piperazine-1-carboxylate

C20H27N3O4 — CID 170380641

IUPACtert-butyl 4-[2-methyl-7-(methylcarbamoyl)-1-benzofuran-4-yl]piperazine-1-carboxylate
SMILESCNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(C)oc12
InChIInChI=1S/C20H27N3O4/c1-13-12-15-16(7-6-14(17(15)26-13)18(24)21-5)22-8-10-23(11-9-22)19(25)27-20(2,3)4/h6-7,12H,8-11H2,1-5H3,(H,21,24)
InChIKeyJOLHSPUPRPUHLV-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.16
Rot. Bonds2

About tert-butyl 4-[2-methyl-7-(methylcarbamoyl)-1-benzofuran-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2-methyl-7-(methylcarbamoyl)-1-benzofuran-4-yl]piperazine-1-carboxylate (PubChem CID 170380641) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is tert-butyl 4-[2-methyl-7-(methylcarbamoyl)-1-benzofuran-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-methyl-7-(methylcarbamoyl)-1-benzofuran-4-yl]piperazine-1-carboxylate
PubChem CID170380641
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Nametert-butyl 4-[2-methyl-7-(methylcarbamoyl)-1-benzofuran-4-yl]piperazine-1-carboxylate
SMILESCNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(C)oc12
InChIInChI=1S/C20H27N3O4/c1-13-12-15-16(7-6-14(17(15)26-13)18(24)21-5)22-8-10-23(11-9-22)19(25)27-20(2,3)4/h6-7,12H,8-11H2,1-5H3,(H,21,24)
InChIKeyJOLHSPUPRPUHLV-UHFFFAOYSA-N
XLogP3.16
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[7-[(4-fluoro-2-methylindazol-6-yl)carbamoyl]-2-methyl-1-benzofuran-4-yl]piperazine-1-carboxylate
CID 166173811
tert-butyl 4-[2-(methylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 140760048
tert-butyl 4-[2-cyano-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate
CID 166021789
tert-butyl 4-(7-methoxycarbonyl-2-methyl-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166173843
tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate
CID 67048475
tert-butyl 4-[4-[(4-bromo-2-fluorobenzoyl)amino]-2-methylphenyl]piperazine-1-carboxylate
CID 165119122
3-methoxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cinnoline-8-carboxylic acid
CID 167500348
tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate
CID 70581857
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
2-formyl-3-(2-methoxyethoxy)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 134582851
tert-butyl 4-[6-(cyclopropylcarbamoyl)-2-methyl-3-pyridinyl]piperazine-1-carboxylate
CID 168957204
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-methyl-7-(methylcarbamoyl)-1-benzofuran-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-methyl-7-(methylcarbamoyl)-1-benzofuran-4-yl]piperazine-1-carboxylate (CID 170380641) is tert-butyl 4-[2-methyl-7-(methylcarbamoyl)-1-benzofuran-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-methyl-7-(methylcarbamoyl)-1-benzofuran-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-methyl-7-(methylcarbamoyl)-1-benzofuran-4-yl]piperazine-1-carboxylate is CNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(C)oc12.
What is the InChIKey of tert-butyl 4-[2-methyl-7-(methylcarbamoyl)-1-benzofuran-4-yl]piperazine-1-carboxylate?
The InChIKey is JOLHSPUPRPUHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-13-12-15-16(7-6-14(17(15)26-13)18(24)21-5)22-8-10-23(11-9-22)19(25)27-20(2,3)4/h6-7,12H,8-11H2,1-5H3,(H,21,24).
What are the key properties of tert-butyl 4-[2-methyl-7-(methylcarbamoyl)-1-benzofuran-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-methyl-7-(methylcarbamoyl)-1-benzofuran-4-yl]piperazine-1-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-methyl-7-(methylcarbamoyl)-1-benzofuran-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 170380641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).