N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]adamantane-1-carboxamide

C21H27NO2 — CID 90499031

IUPACN-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]adamantane-1-carboxamide
SMILESO=C(NCC1(O)CCc2ccccc21)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27NO2/c23-19(20-10-14-7-15(11-20)9-16(8-14)12-20)22-13-21(24)6-5-17-3-1-2-4-18(17)21/h1-4,14-16,24H,5-13H2,(H,22,23)
InChIKeyLNDGXVKALNHCCQ-UHFFFAOYSA-N
MW325.45 g/mol
LogP3.15
Rot. Bonds3

About N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]adamantane-1-carboxamide

N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]adamantane-1-carboxamide (PubChem CID 90499031) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]adamantane-1-carboxamide
PubChem CID90499031
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC NameN-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]adamantane-1-carboxamide
SMILESO=C(NCC1(O)CCc2ccccc21)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27NO2/c23-19(20-10-14-7-15(11-20)9-16(8-14)12-20)22-13-21(24)6-5-17-3-1-2-4-18(17)21/h1-4,14-16,24H,5-13H2,(H,22,23)
InChIKeyLNDGXVKALNHCCQ-UHFFFAOYSA-N
XLogP3.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]adamantane-1-carboxamide?
The IUPAC name of N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]adamantane-1-carboxamide (CID 90499031) is N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]adamantane-1-carboxamide?
The canonical SMILES for N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]adamantane-1-carboxamide is O=C(NCC1(O)CCc2ccccc21)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]adamantane-1-carboxamide?
The InChIKey is LNDGXVKALNHCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c23-19(20-10-14-7-15(11-20)9-16(8-14)12-20)22-13-21(24)6-5-17-3-1-2-4-18(17)21/h1-4,14-16,24H,5-13H2,(H,22,23).
What are the key properties of N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]adamantane-1-carboxamide?
N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]adamantane-1-carboxamide has a molecular weight of 325.45 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]adamantane-1-carboxamide is sourced from PubChem (CID 90499031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).