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

C23H29NO4 — CID 153350458

IUPACtert-butyl N-[[3-[5-(hydroxymethyl)-1-benzofuran-7-yl]phenyl]methyl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NCc1cccc(-c2cc(CO)cc3ccoc23)c1
InChIInChI=1S/C21H23NO4.C2H6/c1-21(2,3)26-20(24)22-12-14-5-4-6-16(9-14)18-11-15(13-23)10-17-7-8-25-19(17)18;1-2/h4-11,23H,12-13H2,1-3H3,(H,22,24);1-2H3
InChIKeyJKZDLMCOJVCZRP-UHFFFAOYSA-N
MW383.49 g/mol
LogP5.64
Rot. Bonds4

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

tert-butyl N-[[3-[5-(hydroxymethyl)-1-benzofuran-7-yl]phenyl]methyl]carbamate;ethane (PubChem CID 153350458) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is tert-butyl N-[[3-[5-(hydroxymethyl)-1-benzofuran-7-yl]phenyl]methyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[[3-[5-(hydroxymethyl)-1-benzofuran-7-yl]phenyl]methyl]carbamate;ethane
PubChem CID153350458
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Nametert-butyl N-[[3-[5-(hydroxymethyl)-1-benzofuran-7-yl]phenyl]methyl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NCc1cccc(-c2cc(CO)cc3ccoc23)c1
InChIInChI=1S/C21H23NO4.C2H6/c1-21(2,3)26-20(24)22-12-14-5-4-6-16(9-14)18-11-15(13-23)10-17-7-8-25-19(17)18;1-2/h4-11,23H,12-13H2,1-3H3,(H,22,24);1-2H3
InChIKeyJKZDLMCOJVCZRP-UHFFFAOYSA-N
XLogP5.64
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[3-[5-(2-hydroxyethyl)-1-benzofuran-7-yl]phenyl]methyl]carbamate
CID 139560205
tert-butyl N-[[3-(5-formamido-1-benzofuran-7-yl)phenyl]methyl]carbamate
CID 139576507
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
tert-butyl N-[[3-(3-hydroxyphenyl)phenyl]methyl]carbamate
CID 58911434
tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 139721370
methyl 2-[2-[[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]-phenylmethoxycarbonylamino]methyl]phenyl]acetate
CID 146237101
[[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-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
tert-butyl N-[[3-[5-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]ethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate
CID 146237005
methyl 7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazole-5-carboxylate
CID 138491589

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[5-(hydroxymethyl)-1-benzofuran-7-yl]phenyl]methyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[[3-[5-(hydroxymethyl)-1-benzofuran-7-yl]phenyl]methyl]carbamate;ethane (CID 153350458) is tert-butyl N-[[3-[5-(hydroxymethyl)-1-benzofuran-7-yl]phenyl]methyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[[3-[5-(hydroxymethyl)-1-benzofuran-7-yl]phenyl]methyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[[3-[5-(hydroxymethyl)-1-benzofuran-7-yl]phenyl]methyl]carbamate;ethane is CC.CC(C)(C)OC(=O)NCc1cccc(-c2cc(CO)cc3ccoc23)c1.
What is the InChIKey of tert-butyl N-[[3-[5-(hydroxymethyl)-1-benzofuran-7-yl]phenyl]methyl]carbamate;ethane?
The InChIKey is JKZDLMCOJVCZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4.C2H6/c1-21(2,3)26-20(24)22-12-14-5-4-6-16(9-14)18-11-15(13-23)10-17-7-8-25-19(17)18;1-2/h4-11,23H,12-13H2,1-3H3,(H,22,24);1-2H3.
What are the key properties of tert-butyl N-[[3-[5-(hydroxymethyl)-1-benzofuran-7-yl]phenyl]methyl]carbamate;ethane?
tert-butyl N-[[3-[5-(hydroxymethyl)-1-benzofuran-7-yl]phenyl]methyl]carbamate;ethane has a molecular weight of 383.49 g/mol, XLogP of 5.64, 4 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-(hydroxymethyl)-1-benzofuran-7-yl]phenyl]methyl]carbamate;ethane is sourced from PubChem (CID 153350458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).