N-(1-anilino-1-oxohexan-2-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

C24H30N2O4 — CID 171351708

IUPACN-(1-anilino-1-oxohexan-2-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCCCCC(NC(=O)c1oc2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccccc1
InChIInChI=1S/C24H30N2O4/c1-5-6-12-17(22(28)25-16-10-8-7-9-11-16)26-23(29)21-15(2)20-18(27)13-24(3,4)14-19(20)30-21/h7-11,17H,5-6,12-14H2,1-4H3,(H,25,28)(H,26,29)
InChIKeyKLGZPWARUXNPFF-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.67
Rot. Bonds7

About N-(1-anilino-1-oxohexan-2-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

N-(1-anilino-1-oxohexan-2-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 171351708) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is N-(1-anilino-1-oxohexan-2-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(1-anilino-1-oxohexan-2-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID171351708
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC NameN-(1-anilino-1-oxohexan-2-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCCCCC(NC(=O)c1oc2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccccc1
InChIInChI=1S/C24H30N2O4/c1-5-6-12-17(22(28)25-16-10-8-7-9-11-16)26-23(29)21-15(2)20-18(27)13-24(3,4)14-19(20)30-21/h7-11,17H,5-6,12-14H2,1-4H3,(H,25,28)(H,26,29)
InChIKeyKLGZPWARUXNPFF-UHFFFAOYSA-N
XLogP4.67
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-anilino-1-oxohexan-2-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-(1-anilino-1-oxohexan-2-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (CID 171351708) is N-(1-anilino-1-oxohexan-2-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(1-anilino-1-oxohexan-2-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(1-anilino-1-oxohexan-2-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is CCCCC(NC(=O)c1oc2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccccc1.
What is the InChIKey of N-(1-anilino-1-oxohexan-2-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is KLGZPWARUXNPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-5-6-12-17(22(28)25-16-10-8-7-9-11-16)26-23(29)21-15(2)20-18(27)13-24(3,4)14-19(20)30-21/h7-11,17H,5-6,12-14H2,1-4H3,(H,25,28)(H,26,29).
What are the key properties of N-(1-anilino-1-oxohexan-2-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
N-(1-anilino-1-oxohexan-2-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 410.51 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-anilino-1-oxohexan-2-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 171351708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).