N-[(2S)-2-(benzylamino)-3-methylbutyl]-1-benzofuran-4-carboxamide

C21H24N2O2 — CID 68742546

IUPACN-[(2S)-2-(benzylamino)-3-methylbutyl]-1-benzofuran-4-carboxamide
SMILESCC(C)[C@@H](CNC(=O)c1cccc2occc12)NCc1ccccc1
InChIInChI=1S/C21H24N2O2/c1-15(2)19(22-13-16-7-4-3-5-8-16)14-23-21(24)18-9-6-10-20-17(18)11-12-25-20/h3-12,15,19,22H,13-14H2,1-2H3,(H,23,24)/t19-/m1/s1
InChIKeyUOICJBBFWPUYDH-LJQANCHMSA-N
MW336.44 g/mol
LogP3.98
Rot. Bonds7

About N-[(2S)-2-(benzylamino)-3-methylbutyl]-1-benzofuran-4-carboxamide

N-[(2S)-2-(benzylamino)-3-methylbutyl]-1-benzofuran-4-carboxamide (PubChem CID 68742546) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is N-[(2S)-2-(benzylamino)-3-methylbutyl]-1-benzofuran-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(benzylamino)-3-methylbutyl]-1-benzofuran-4-carboxamide
PubChem CID68742546
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC NameN-[(2S)-2-(benzylamino)-3-methylbutyl]-1-benzofuran-4-carboxamide
SMILESCC(C)[C@@H](CNC(=O)c1cccc2occc12)NCc1ccccc1
InChIInChI=1S/C21H24N2O2/c1-15(2)19(22-13-16-7-4-3-5-8-16)14-23-21(24)18-9-6-10-20-17(18)11-12-25-20/h3-12,15,19,22H,13-14H2,1-2H3,(H,23,24)/t19-/m1/s1
InChIKeyUOICJBBFWPUYDH-LJQANCHMSA-N
XLogP3.98
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-3-amino-2-methyl-3-oxopropyl]-1-benzofuran-4-carboxamide
CID 71223636
N-[1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N-benzyl-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 67447704
N-[(4S)-5-amino-4-methyl-5-oxopentyl]-1-benzofuran-4-carboxamide
CID 173106870
N-[(4R)-5-amino-4-methyl-5-oxopentyl]-1-benzofuran-4-carboxamide
CID 173107015
N-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-phenylpropan-2-yl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 67449613
N-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N,2-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 67447077
N-[[(2S)-azetidin-2-yl]methyl]-1-benzofuran-4-carboxamide
CID 67018181
N-[2-(cyclopropanecarbonylamino)ethyl]-1-benzofuran-4-carboxamide
CID 68724609
N-(azetidin-2-ylmethyl)-1-benzofuran-4-carboxamide;hydrochloride
CID 67018178
N-[(2S)-2-methyl-3-(methylamino)propyl]-1-benzofuran-3-carboxamide
CID 99646947
5-(1-benzofuran-3-carbonylamino)-4-methylpentanoic acid
CID 82683747
3-(1-benzofuran-3-carbonylamino)-2-hydroxypropanoic acid
CID 66165805

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(benzylamino)-3-methylbutyl]-1-benzofuran-4-carboxamide?
The IUPAC name of N-[(2S)-2-(benzylamino)-3-methylbutyl]-1-benzofuran-4-carboxamide (CID 68742546) is N-[(2S)-2-(benzylamino)-3-methylbutyl]-1-benzofuran-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-(benzylamino)-3-methylbutyl]-1-benzofuran-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(benzylamino)-3-methylbutyl]-1-benzofuran-4-carboxamide is CC(C)[C@@H](CNC(=O)c1cccc2occc12)NCc1ccccc1.
What is the InChIKey of N-[(2S)-2-(benzylamino)-3-methylbutyl]-1-benzofuran-4-carboxamide?
The InChIKey is UOICJBBFWPUYDH-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-15(2)19(22-13-16-7-4-3-5-8-16)14-23-21(24)18-9-6-10-20-17(18)11-12-25-20/h3-12,15,19,22H,13-14H2,1-2H3,(H,23,24)/t19-/m1/s1.
What are the key properties of N-[(2S)-2-(benzylamino)-3-methylbutyl]-1-benzofuran-4-carboxamide?
N-[(2S)-2-(benzylamino)-3-methylbutyl]-1-benzofuran-4-carboxamide has a molecular weight of 336.44 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(benzylamino)-3-methylbutyl]-1-benzofuran-4-carboxamide is sourced from PubChem (CID 68742546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).