N-(1-oxo-3H-2-benzofuran-5-yl)adamantane-1-carboxamide

C19H21NO3 — CID 4664941

IUPACN-(1-oxo-3H-2-benzofuran-5-yl)adamantane-1-carboxamide
SMILESO=C1OCc2cc(NC(=O)C34CC5CC(CC(C5)C3)C4)ccc21
InChIInChI=1S/C19H21NO3/c21-17-16-2-1-15(6-14(16)10-23-17)20-18(22)19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10H2,(H,20,22)
InChIKeyJPOPDQCDMWMRQU-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.51
Rot. Bonds2

About N-(1-oxo-3H-2-benzofuran-5-yl)adamantane-1-carboxamide

N-(1-oxo-3H-2-benzofuran-5-yl)adamantane-1-carboxamide (PubChem CID 4664941) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is N-(1-oxo-3H-2-benzofuran-5-yl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(1-oxo-3H-2-benzofuran-5-yl)adamantane-1-carboxamide
PubChem CID4664941
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC NameN-(1-oxo-3H-2-benzofuran-5-yl)adamantane-1-carboxamide
SMILESO=C1OCc2cc(NC(=O)C34CC5CC(CC(C5)C3)C4)ccc21
InChIInChI=1S/C19H21NO3/c21-17-16-2-1-15(6-14(16)10-23-17)20-18(22)19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10H2,(H,20,22)
InChIKeyJPOPDQCDMWMRQU-UHFFFAOYSA-N
XLogP3.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 4-(adamantane-1-carbonylamino)benzoate
CID 2827422
Ethyl 4-[(2-methylbenzoyl)amino]benzoate
CID 689910
2-{[(3-Oxo-1,3-dihydro-2-benzofuran-5-yl)amino]carbonyl}benzoic acid
CID 2810938
2-[[3-[(4-Pentoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]benzoic acid
CID 3110120
N-(3-oxo-1H-2-benzofuran-5-yl)cyclopropanecarboxamide
CID 1141310
2-(1-{2-Oxo-2-[(3-oxo-1,3-dihydro-2-benzofuran-5-yl)amino]ethyl}cyclohexyl)acetic acid
CID 2738335
2,4-difluoro-N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)benzamide
CID 2810951
4-(2-Adamantanylacetylamino)benzoic acid
CID 3972549
Methyl 4-[(bicyclo[2.2.1]hept-2-ylcarbonyl)amino]benzoate
CID 4517369
N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)cyclohexanecarboxamide
CID 653171
2-Benzyl-2-hydroxy-4-methyl-4-phenyl-pentanoic acid (1-oxo-1,3-dihydro-isobenzofuran-5-yl)-amide
CID 9888873
2-Biphenyl-4-ylmethyl-2-hydroxy-4-methyl-4-phenyl-pentanoic acid (1-oxo-1,3-dihydro-isobenzofuran-5-yl)-amide
CID 10128352

Frequently Asked Questions

What is the IUPAC name of N-(1-oxo-3H-2-benzofuran-5-yl)adamantane-1-carboxamide?
The IUPAC name of N-(1-oxo-3H-2-benzofuran-5-yl)adamantane-1-carboxamide (CID 4664941) is N-(1-oxo-3H-2-benzofuran-5-yl)adamantane-1-carboxamide.
What is the SMILES notation for N-(1-oxo-3H-2-benzofuran-5-yl)adamantane-1-carboxamide?
The canonical SMILES for N-(1-oxo-3H-2-benzofuran-5-yl)adamantane-1-carboxamide is O=C1OCc2cc(NC(=O)C34CC5CC(CC(C5)C3)C4)ccc21.
What is the InChIKey of N-(1-oxo-3H-2-benzofuran-5-yl)adamantane-1-carboxamide?
The InChIKey is JPOPDQCDMWMRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c21-17-16-2-1-15(6-14(16)10-23-17)20-18(22)19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10H2,(H,20,22).
What are the key properties of N-(1-oxo-3H-2-benzofuran-5-yl)adamantane-1-carboxamide?
N-(1-oxo-3H-2-benzofuran-5-yl)adamantane-1-carboxamide has a molecular weight of 311.38 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-oxo-3H-2-benzofuran-5-yl)adamantane-1-carboxamide is sourced from PubChem (CID 4664941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).