N-(4,4-diethoxybutyl)adamantane-1-carboxamide

C19H33NO3 — CID 66937514

IUPACN-(4,4-diethoxybutyl)adamantane-1-carboxamide
SMILESCCOC(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)OCC
InChIInChI=1S/C19H33NO3/c1-3-22-17(23-4-2)6-5-7-20-18(21)19-11-14-8-15(12-19)10-16(9-14)13-19/h14-17H,3-13H2,1-2H3,(H,20,21)
InChIKeyCRRPXNMHWSTODR-UHFFFAOYSA-N
MW323.48 g/mol
LogP3.50
Rot. Bonds9

About N-(4,4-diethoxybutyl)adamantane-1-carboxamide

N-(4,4-diethoxybutyl)adamantane-1-carboxamide (PubChem CID 66937514) has the molecular formula C19H33NO3 and a molecular weight of 323.48 g/mol. Its IUPAC name is N-(4,4-diethoxybutyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(4,4-diethoxybutyl)adamantane-1-carboxamide
PubChem CID66937514
Molecular FormulaC19H33NO3
Molecular Weight323.48 g/mol
Exact Mass323.25
IUPAC NameN-(4,4-diethoxybutyl)adamantane-1-carboxamide
SMILESCCOC(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)OCC
InChIInChI=1S/C19H33NO3/c1-3-22-17(23-4-2)6-5-7-20-18(21)19-11-14-8-15(12-19)10-16(9-14)13-19/h14-17H,3-13H2,1-2H3,(H,20,21)
InChIKeyCRRPXNMHWSTODR-UHFFFAOYSA-N
XLogP3.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-diethoxybutyl)adamantane-1-carboxamide?
The IUPAC name of N-(4,4-diethoxybutyl)adamantane-1-carboxamide (CID 66937514) is N-(4,4-diethoxybutyl)adamantane-1-carboxamide.
What is the SMILES notation for N-(4,4-diethoxybutyl)adamantane-1-carboxamide?
The canonical SMILES for N-(4,4-diethoxybutyl)adamantane-1-carboxamide is CCOC(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)OCC.
What is the InChIKey of N-(4,4-diethoxybutyl)adamantane-1-carboxamide?
The InChIKey is CRRPXNMHWSTODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO3/c1-3-22-17(23-4-2)6-5-7-20-18(21)19-11-14-8-15(12-19)10-16(9-14)13-19/h14-17H,3-13H2,1-2H3,(H,20,21).
What are the key properties of N-(4,4-diethoxybutyl)adamantane-1-carboxamide?
N-(4,4-diethoxybutyl)adamantane-1-carboxamide has a molecular weight of 323.48 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-diethoxybutyl)adamantane-1-carboxamide is sourced from PubChem (CID 66937514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).