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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[7-chloro-5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate
CID 163898378
methyl 4-[7-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-5-yl]benzoate
CID 163363997
tert-butyl N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1-benzofuran-2-yl]methyl]carbamate
CID 153469766
tert-butyl N-[[7-chloro-5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate
CID 126611427
tert-butyl N-[[5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate
CID 146887038
tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(2-trimethylsilylethynyl)-1-benzofuran-2-yl]methyl]carbamate
CID 163364010
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
tert-butyl N-[(7-bromo-4-oxochromen-2-yl)methyl]carbamate
CID 135274182
tert-butyl N-[[4-[5-(methylamino)-1H-pyrrol-3-yl]phenyl]methyl]carbamate
CID 141329791
7-chloro-2-ethyl-5-(4-ethylphenyl)-1-benzofuran
CID 144770610
3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 22027774
tert-butyl N-[2-[[4-(methylamino)phenyl]methylamino]-2-oxoethyl]carbamate
CID 142045307

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).