N-butyl-7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-carboxamide

C19H29NO2 — CID 10638180

IUPACN-butyl-7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-carboxamide
SMILESCCCCNC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIInChI=1S/C19H29NO2/c1-7-8-9-20-17(21)13-10-14(18(2,3)4)16-15(11-13)19(5,6)12-22-16/h10-11H,7-9,12H2,1-6H3,(H,20,21)
InChIKeyFKGMXMLKUGPSGH-UHFFFAOYSA-N
MW303.45 g/mol
LogP4.18
Rot. Bonds4

About N-butyl-7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-carboxamide

N-butyl-7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-carboxamide (PubChem CID 10638180) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is N-butyl-7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-butyl-7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-carboxamide
PubChem CID10638180
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC NameN-butyl-7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-carboxamide
SMILESCCCCNC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIInChI=1S/C19H29NO2/c1-7-8-9-20-17(21)13-10-14(18(2,3)4)16-15(11-13)19(5,6)12-22-16/h10-11H,7-9,12H2,1-6H3,(H,20,21)
InChIKeyFKGMXMLKUGPSGH-UHFFFAOYSA-N
XLogP4.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-carboxamide?
The IUPAC name of N-butyl-7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-carboxamide (CID 10638180) is N-butyl-7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-butyl-7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-carboxamide?
The canonical SMILES for N-butyl-7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-carboxamide is CCCCNC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2.
What is the InChIKey of N-butyl-7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-carboxamide?
The InChIKey is FKGMXMLKUGPSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2/c1-7-8-9-20-17(21)13-10-14(18(2,3)4)16-15(11-13)19(5,6)12-22-16/h10-11H,7-9,12H2,1-6H3,(H,20,21).
What are the key properties of N-butyl-7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-carboxamide?
N-butyl-7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-carboxamide has a molecular weight of 303.45 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-carboxamide is sourced from PubChem (CID 10638180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).