6-[bis(2-hydroxyethyl)amino]-3-butyl-3H-2-benzofuran-1-one

C16H23NO4 — CID 23275719

IUPAC6-[bis(2-hydroxyethyl)amino]-3-butyl-3H-2-benzofuran-1-one
SMILESCCCCC1OC(=O)c2cc(N(CCO)CCO)ccc21
InChIInChI=1S/C16H23NO4/c1-2-3-4-15-13-6-5-12(11-14(13)16(20)21-15)17(7-9-18)8-10-19/h5-6,11,15,18-19H,2-4,7-10H2,1H3
InChIKeyWEIBGLJGFUCXTF-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.88
Rot. Bonds8

About 6-[bis(2-hydroxyethyl)amino]-3-butyl-3H-2-benzofuran-1-one

6-[bis(2-hydroxyethyl)amino]-3-butyl-3H-2-benzofuran-1-one (PubChem CID 23275719) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 6-[bis(2-hydroxyethyl)amino]-3-butyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6-[bis(2-hydroxyethyl)amino]-3-butyl-3H-2-benzofuran-1-one
PubChem CID23275719
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name6-[bis(2-hydroxyethyl)amino]-3-butyl-3H-2-benzofuran-1-one
SMILESCCCCC1OC(=O)c2cc(N(CCO)CCO)ccc21
InChIInChI=1S/C16H23NO4/c1-2-3-4-15-13-6-5-12(11-14(13)16(20)21-15)17(7-9-18)8-10-19/h5-6,11,15,18-19H,2-4,7-10H2,1H3
InChIKeyWEIBGLJGFUCXTF-UHFFFAOYSA-N
XLogP1.88
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Crystal Violet lactone
CID 73773
Roxadimate
CID 42865
2-Hydroxyethyl 4-[bis[2-(2-hydroxyethoxy)ethyl]amino]benzoate
CID 86278257
2-hydroxy-2,4-dimethyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylpentanamide
CID 44403038
3-[(3-fluoro-4-methylphenyl)methyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3H-2-benzofuran-1-one
CID 168271874
6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one
CID 168273894
3-[(3,4-difluorophenyl)methyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3H-2-benzofuran-1-one
CID 168274882
Benzoic acid, 4-bis(2-hydroxyethyl)amino-, ethyl ester
CID 139968
4-(3-Oxo-1,3-dihydro-isobenzofuran-1-ylamino)-benzoic acid ethyl ester
CID 649628
3-[(4-fluoro-2-methylphenyl)methyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3H-2-benzofuran-1-one
CID 168271493
6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-3H-2-benzofuran-1-one
CID 168275133
3-[(4-fluorophenyl)methyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3H-2-benzofuran-1-one
CID 168289290

Frequently Asked Questions

What is the IUPAC name of 6-[bis(2-hydroxyethyl)amino]-3-butyl-3H-2-benzofuran-1-one?
The IUPAC name of 6-[bis(2-hydroxyethyl)amino]-3-butyl-3H-2-benzofuran-1-one (CID 23275719) is 6-[bis(2-hydroxyethyl)amino]-3-butyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 6-[bis(2-hydroxyethyl)amino]-3-butyl-3H-2-benzofuran-1-one?
The canonical SMILES for 6-[bis(2-hydroxyethyl)amino]-3-butyl-3H-2-benzofuran-1-one is CCCCC1OC(=O)c2cc(N(CCO)CCO)ccc21.
What is the InChIKey of 6-[bis(2-hydroxyethyl)amino]-3-butyl-3H-2-benzofuran-1-one?
The InChIKey is WEIBGLJGFUCXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-2-3-4-15-13-6-5-12(11-14(13)16(20)21-15)17(7-9-18)8-10-19/h5-6,11,15,18-19H,2-4,7-10H2,1H3.
What are the key properties of 6-[bis(2-hydroxyethyl)amino]-3-butyl-3H-2-benzofuran-1-one?
6-[bis(2-hydroxyethyl)amino]-3-butyl-3H-2-benzofuran-1-one has a molecular weight of 293.36 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(2-hydroxyethyl)amino]-3-butyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 23275719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).