[3-[2-[2-[(1-oxo-3H-2-benzofuran-5-yl)amino]ethoxy]ethoxy]phenyl]methylcarbamic acid

C20H22N2O6 — CID 175973884

IUPAC[3-[2-[2-[(1-oxo-3H-2-benzofuran-5-yl)amino]ethoxy]ethoxy]phenyl]methylcarbamic acid
SMILESO=C(O)NCc1cccc(OCCOCCNc2ccc3c(c2)COC3=O)c1
InChIInChI=1S/C20H22N2O6/c23-19-18-5-4-16(11-15(18)13-28-19)21-6-7-26-8-9-27-17-3-1-2-14(10-17)12-22-20(24)25/h1-5,10-11,21-22H,6-9,12-13H2,(H,24,25)
InChIKeyGJRPFNMHSRAEHA-UHFFFAOYSA-N
MW386.40 g/mol
LogP2.63
Rot. Bonds10

About [3-[2-[2-[(1-oxo-3H-2-benzofuran-5-yl)amino]ethoxy]ethoxy]phenyl]methylcarbamic acid

[3-[2-[2-[(1-oxo-3H-2-benzofuran-5-yl)amino]ethoxy]ethoxy]phenyl]methylcarbamic acid (PubChem CID 175973884) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is [3-[2-[2-[(1-oxo-3H-2-benzofuran-5-yl)amino]ethoxy]ethoxy]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[3-[2-[2-[(1-oxo-3H-2-benzofuran-5-yl)amino]ethoxy]ethoxy]phenyl]methylcarbamic acid
PubChem CID175973884
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name[3-[2-[2-[(1-oxo-3H-2-benzofuran-5-yl)amino]ethoxy]ethoxy]phenyl]methylcarbamic acid
SMILESO=C(O)NCc1cccc(OCCOCCNc2ccc3c(c2)COC3=O)c1
InChIInChI=1S/C20H22N2O6/c23-19-18-5-4-16(11-15(18)13-28-19)21-6-7-26-8-9-27-17-3-1-2-14(10-17)12-22-20(24)25/h1-5,10-11,21-22H,6-9,12-13H2,(H,24,25)
InChIKeyGJRPFNMHSRAEHA-UHFFFAOYSA-N
XLogP2.63
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-phenoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54800842
N-[2-[2-(3-ethylphenoxy)ethoxy]ethyl]-2-methylpropan-2-amine;oxalic acid
CID 2923948
N-[(3-propoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 61016912
2-hydroxy-2-[(3-methoxyphenyl)methyl]-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylhept-6-enamide
CID 142265007
3-chloro-4-methyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54797591
N-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]ethanamine
CID 104560645
4-fluoro-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54796489
3-(2-ethoxyethoxy)-N-[[3-(2-ethoxyethoxy)phenyl]methyl]aniline
CID 54802131
[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methylcarbamic acid
CID 170306694
2-[2-[3-[(tert-butylamino)methyl]phenoxy]ethoxy]ethanol
CID 63058258
tert-butyl N-[[3-(2-hydroxyethoxy)phenyl]methyl]carbamate
CID 167192366
N-[[3-[2-(4-phenoxyphenoxy)ethoxy]phenyl]methyl]benzamide
CID 173183648

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-[(1-oxo-3H-2-benzofuran-5-yl)amino]ethoxy]ethoxy]phenyl]methylcarbamic acid?
The IUPAC name of [3-[2-[2-[(1-oxo-3H-2-benzofuran-5-yl)amino]ethoxy]ethoxy]phenyl]methylcarbamic acid (CID 175973884) is [3-[2-[2-[(1-oxo-3H-2-benzofuran-5-yl)amino]ethoxy]ethoxy]phenyl]methylcarbamic acid.
What is the SMILES notation for [3-[2-[2-[(1-oxo-3H-2-benzofuran-5-yl)amino]ethoxy]ethoxy]phenyl]methylcarbamic acid?
The canonical SMILES for [3-[2-[2-[(1-oxo-3H-2-benzofuran-5-yl)amino]ethoxy]ethoxy]phenyl]methylcarbamic acid is O=C(O)NCc1cccc(OCCOCCNc2ccc3c(c2)COC3=O)c1.
What is the InChIKey of [3-[2-[2-[(1-oxo-3H-2-benzofuran-5-yl)amino]ethoxy]ethoxy]phenyl]methylcarbamic acid?
The InChIKey is GJRPFNMHSRAEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c23-19-18-5-4-16(11-15(18)13-28-19)21-6-7-26-8-9-27-17-3-1-2-14(10-17)12-22-20(24)25/h1-5,10-11,21-22H,6-9,12-13H2,(H,24,25).
What are the key properties of [3-[2-[2-[(1-oxo-3H-2-benzofuran-5-yl)amino]ethoxy]ethoxy]phenyl]methylcarbamic acid?
[3-[2-[2-[(1-oxo-3H-2-benzofuran-5-yl)amino]ethoxy]ethoxy]phenyl]methylcarbamic acid has a molecular weight of 386.40 g/mol, XLogP of 2.63, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-[(1-oxo-3H-2-benzofuran-5-yl)amino]ethoxy]ethoxy]phenyl]methylcarbamic acid is sourced from PubChem (CID 175973884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).