3-methyl-2-(3-methylbutanoylamino)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide

C21H34N2O3 — CID 55844841

IUPAC3-methyl-2-(3-methylbutanoylamino)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide
SMILESCc1cc2c(o1)CC(C)(C)CC2NC(=O)C(NC(=O)CC(C)C)C(C)C
InChIInChI=1S/C21H34N2O3/c1-12(2)8-18(24)23-19(13(3)4)20(25)22-16-10-21(6,7)11-17-15(16)9-14(5)26-17/h9,12-13,16,19H,8,10-11H2,1-7H3,(H,22,25)(H,23,24)
InChIKeyINPVRYBUDPMLCC-UHFFFAOYSA-N
MW362.51 g/mol
LogP3.90
Rot. Bonds6

About 3-methyl-2-(3-methylbutanoylamino)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide

3-methyl-2-(3-methylbutanoylamino)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide (PubChem CID 55844841) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is 3-methyl-2-(3-methylbutanoylamino)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide.

Molecular Properties

Compound Name3-methyl-2-(3-methylbutanoylamino)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide
PubChem CID55844841
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Name3-methyl-2-(3-methylbutanoylamino)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide
SMILESCc1cc2c(o1)CC(C)(C)CC2NC(=O)C(NC(=O)CC(C)C)C(C)C
InChIInChI=1S/C21H34N2O3/c1-12(2)8-18(24)23-19(13(3)4)20(25)22-16-10-21(6,7)11-17-15(16)9-14(5)26-17/h9,12-13,16,19H,8,10-11H2,1-7H3,(H,22,25)(H,23,24)
InChIKeyINPVRYBUDPMLCC-UHFFFAOYSA-N
XLogP3.90
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-methylbutanoylamino)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide?
The IUPAC name of 3-methyl-2-(3-methylbutanoylamino)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide (CID 55844841) is 3-methyl-2-(3-methylbutanoylamino)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide.
What is the SMILES notation for 3-methyl-2-(3-methylbutanoylamino)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide?
The canonical SMILES for 3-methyl-2-(3-methylbutanoylamino)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide is Cc1cc2c(o1)CC(C)(C)CC2NC(=O)C(NC(=O)CC(C)C)C(C)C.
What is the InChIKey of 3-methyl-2-(3-methylbutanoylamino)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide?
The InChIKey is INPVRYBUDPMLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3/c1-12(2)8-18(24)23-19(13(3)4)20(25)22-16-10-21(6,7)11-17-15(16)9-14(5)26-17/h9,12-13,16,19H,8,10-11H2,1-7H3,(H,22,25)(H,23,24).
What are the key properties of 3-methyl-2-(3-methylbutanoylamino)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide?
3-methyl-2-(3-methylbutanoylamino)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide has a molecular weight of 362.51 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-methylbutanoylamino)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide is sourced from PubChem (CID 55844841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).