tert-butyl N-[[7-chloro-5-[4-(methylamino)phenyl]-1-benzofuran-2-yl]methyl]carbamate

C21H23ClN2O3 — CID 144770596

IUPACtert-butyl N-[[7-chloro-5-[4-(methylamino)phenyl]-1-benzofuran-2-yl]methyl]carbamate
SMILESCNc1ccc(-c2cc(Cl)c3oc(CNC(=O)OC(C)(C)C)cc3c2)cc1
InChIInChI=1S/C21H23ClN2O3/c1-21(2,3)27-20(25)24-12-17-10-15-9-14(11-18(22)19(15)26-17)13-5-7-16(23-4)8-6-13/h5-11,23H,12H2,1-4H3,(H,24,25)
InChIKeyKNTYOVHSMPOSHN-UHFFFAOYSA-N
MW386.88 g/mol
LogP5.82
Rot. Bonds4

About tert-butyl N-[[7-chloro-5-[4-(methylamino)phenyl]-1-benzofuran-2-yl]methyl]carbamate

tert-butyl N-[[7-chloro-5-[4-(methylamino)phenyl]-1-benzofuran-2-yl]methyl]carbamate (PubChem CID 144770596) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is tert-butyl N-[[7-chloro-5-[4-(methylamino)phenyl]-1-benzofuran-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[7-chloro-5-[4-(methylamino)phenyl]-1-benzofuran-2-yl]methyl]carbamate
PubChem CID144770596
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Nametert-butyl N-[[7-chloro-5-[4-(methylamino)phenyl]-1-benzofuran-2-yl]methyl]carbamate
SMILESCNc1ccc(-c2cc(Cl)c3oc(CNC(=O)OC(C)(C)C)cc3c2)cc1
InChIInChI=1S/C21H23ClN2O3/c1-21(2,3)27-20(25)24-12-17-10-15-9-14(11-18(22)19(15)26-17)13-5-7-16(23-4)8-6-13/h5-11,23H,12H2,1-4H3,(H,24,25)
InChIKeyKNTYOVHSMPOSHN-UHFFFAOYSA-N
XLogP5.82
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.88
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[7-chloro-5-[4-(methylamino)phenyl]-1-benzofuran-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[7-chloro-5-[4-(methylamino)phenyl]-1-benzofuran-2-yl]methyl]carbamate (CID 144770596) is tert-butyl N-[[7-chloro-5-[4-(methylamino)phenyl]-1-benzofuran-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[7-chloro-5-[4-(methylamino)phenyl]-1-benzofuran-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[7-chloro-5-[4-(methylamino)phenyl]-1-benzofuran-2-yl]methyl]carbamate is CNc1ccc(-c2cc(Cl)c3oc(CNC(=O)OC(C)(C)C)cc3c2)cc1.
What is the InChIKey of tert-butyl N-[[7-chloro-5-[4-(methylamino)phenyl]-1-benzofuran-2-yl]methyl]carbamate?
The InChIKey is KNTYOVHSMPOSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-21(2,3)27-20(25)24-12-17-10-15-9-14(11-18(22)19(15)26-17)13-5-7-16(23-4)8-6-13/h5-11,23H,12H2,1-4H3,(H,24,25).
What are the key properties of tert-butyl N-[[7-chloro-5-[4-(methylamino)phenyl]-1-benzofuran-2-yl]methyl]carbamate?
tert-butyl N-[[7-chloro-5-[4-(methylamino)phenyl]-1-benzofuran-2-yl]methyl]carbamate has a molecular weight of 386.88 g/mol, XLogP of 5.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[7-chloro-5-[4-(methylamino)phenyl]-1-benzofuran-2-yl]methyl]carbamate is sourced from PubChem (CID 144770596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).