N-(3-ethyl-2-hydroxypentyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

C19H29NO4 — CID 111115986

IUPACN-(3-ethyl-2-hydroxypentyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCCC(CC)C(O)CNC(=O)c1oc2c(c1C)C(=O)CC(C)(C)C2
InChIInChI=1S/C19H29NO4/c1-6-12(7-2)14(22)10-20-18(23)17-11(3)16-13(21)8-19(4,5)9-15(16)24-17/h12,14,22H,6-10H2,1-5H3,(H,20,23)
InChIKeyNRIRIZUXXRPPTO-UHFFFAOYSA-N
MW335.44 g/mol
LogP3.27
Rot. Bonds6

About N-(3-ethyl-2-hydroxypentyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

N-(3-ethyl-2-hydroxypentyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 111115986) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is N-(3-ethyl-2-hydroxypentyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(3-ethyl-2-hydroxypentyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID111115986
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC NameN-(3-ethyl-2-hydroxypentyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCCC(CC)C(O)CNC(=O)c1oc2c(c1C)C(=O)CC(C)(C)C2
InChIInChI=1S/C19H29NO4/c1-6-12(7-2)14(22)10-20-18(23)17-11(3)16-13(21)8-19(4,5)9-15(16)24-17/h12,14,22H,6-10H2,1-5H3,(H,20,23)
InChIKeyNRIRIZUXXRPPTO-UHFFFAOYSA-N
XLogP3.27
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(3-ethyl-2-hydroxypentyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide with MolForge

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Related Compounds

N-[2-(ethylamino)-2-oxoethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 87000720
N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 86823748
N-[(2S)-2-hydroxy-3-phenoxypropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 94452060
6-[(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)amino]hexanoic acid
CID 75417868
3,6,6-trimethyl-4-oxo-N-phenyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 972766
3,6,6-trimethyl-4-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 51087082
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 47837431
3,6,6-trimethyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 7372164
N-[2-(cyclohexen-1-yl)ethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 19245313
3,6,6-trimethyl-4-oxo-N-[(1S)-1-phenylethyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 41111734
N-(2,4-dioxoimidazolidin-1-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 47047939
N-(2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 51116101

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-2-hydroxypentyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-(3-ethyl-2-hydroxypentyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (CID 111115986) is N-(3-ethyl-2-hydroxypentyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(3-ethyl-2-hydroxypentyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(3-ethyl-2-hydroxypentyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is CCC(CC)C(O)CNC(=O)c1oc2c(c1C)C(=O)CC(C)(C)C2.
What is the InChIKey of N-(3-ethyl-2-hydroxypentyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is NRIRIZUXXRPPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4/c1-6-12(7-2)14(22)10-20-18(23)17-11(3)16-13(21)8-19(4,5)9-15(16)24-17/h12,14,22H,6-10H2,1-5H3,(H,20,23).
What are the key properties of N-(3-ethyl-2-hydroxypentyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
N-(3-ethyl-2-hydroxypentyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 335.44 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-2-hydroxypentyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 111115986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).