tert-butyl N-[[3-(5-formamido-1-benzofuran-7-yl)phenyl]methyl]carbamate

C21H22N2O4 — CID 139576507

IUPACtert-butyl N-[[3-(5-formamido-1-benzofuran-7-yl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2cc(NC=O)cc3ccoc23)c1
InChIInChI=1S/C21H22N2O4/c1-21(2,3)27-20(25)22-12-14-5-4-6-15(9-14)18-11-17(23-13-24)10-16-7-8-26-19(16)18/h4-11,13H,12H2,1-3H3,(H,22,25)(H,23,24)
InChIKeySTXPLWLMFMMMGK-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.69
Rot. Bonds5

About tert-butyl N-[[3-(5-formamido-1-benzofuran-7-yl)phenyl]methyl]carbamate

tert-butyl N-[[3-(5-formamido-1-benzofuran-7-yl)phenyl]methyl]carbamate (PubChem CID 139576507) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is tert-butyl N-[[3-(5-formamido-1-benzofuran-7-yl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(5-formamido-1-benzofuran-7-yl)phenyl]methyl]carbamate
PubChem CID139576507
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Nametert-butyl N-[[3-(5-formamido-1-benzofuran-7-yl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2cc(NC=O)cc3ccoc23)c1
InChIInChI=1S/C21H22N2O4/c1-21(2,3)27-20(25)22-12-14-5-4-6-15(9-14)18-11-17(23-13-24)10-16-7-8-26-19(16)18/h4-11,13H,12H2,1-3H3,(H,22,25)(H,23,24)
InChIKeySTXPLWLMFMMMGK-UHFFFAOYSA-N
XLogP4.69
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[3-[5-(hydroxymethyl)-1-benzofuran-7-yl]phenyl]methyl]carbamate;ethane
CID 153350458
tert-butyl N-[[3-[5-(2-hydroxyethyl)-1-benzofuran-7-yl]phenyl]methyl]carbamate
CID 139560205
tert-butyl N-[[3-(3-hydroxyphenyl)phenyl]methyl]carbamate
CID 58911434
ethyl 2-acetamido-2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139561970
methyl 2-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 151081349
methyl 2-[5-(1-ethoxyethenyl)-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 146236985
methyl 2-[2-[[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]-phenylmethoxycarbonylamino]methyl]phenyl]acetate
CID 146237101
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
methyl 7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazole-5-carboxylate
CID 138491589
[[2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]-3-phenylpropanoyl]amino] butanoate
CID 175083443
tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate
CID 21018889

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(5-formamido-1-benzofuran-7-yl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(5-formamido-1-benzofuran-7-yl)phenyl]methyl]carbamate (CID 139576507) is tert-butyl N-[[3-(5-formamido-1-benzofuran-7-yl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(5-formamido-1-benzofuran-7-yl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(5-formamido-1-benzofuran-7-yl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(-c2cc(NC=O)cc3ccoc23)c1.
What is the InChIKey of tert-butyl N-[[3-(5-formamido-1-benzofuran-7-yl)phenyl]methyl]carbamate?
The InChIKey is STXPLWLMFMMMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-21(2,3)27-20(25)22-12-14-5-4-6-15(9-14)18-11-17(23-13-24)10-16-7-8-26-19(16)18/h4-11,13H,12H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of tert-butyl N-[[3-(5-formamido-1-benzofuran-7-yl)phenyl]methyl]carbamate?
tert-butyl N-[[3-(5-formamido-1-benzofuran-7-yl)phenyl]methyl]carbamate has a molecular weight of 366.42 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(5-formamido-1-benzofuran-7-yl)phenyl]methyl]carbamate is sourced from PubChem (CID 139576507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).