N-(4-phenylbutyl)adamantane-1-carboxamide

C21H29NO — CID 2841743

IUPACN-(4-phenylbutyl)adamantane-1-carboxamide
SMILESO=C(NCCCCc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29NO/c23-20(22-9-5-4-8-16-6-2-1-3-7-16)21-13-17-10-18(14-21)12-19(11-17)15-21/h1-3,6-7,17-19H,4-5,8-15H2,(H,22,23)
InChIKeyOJKMKEJRZKYFPV-UHFFFAOYSA-N
MW311.47 g/mol
LogP4.34
Rot. Bonds6

About N-(4-phenylbutyl)adamantane-1-carboxamide

N-(4-phenylbutyl)adamantane-1-carboxamide (PubChem CID 2841743) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is N-(4-phenylbutyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(4-phenylbutyl)adamantane-1-carboxamide
PubChem CID2841743
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC NameN-(4-phenylbutyl)adamantane-1-carboxamide
SMILESO=C(NCCCCc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29NO/c23-20(22-9-5-4-8-16-6-2-1-3-7-16)21-13-17-10-18(14-21)12-19(11-17)15-21/h1-3,6-7,17-19H,4-5,8-15H2,(H,22,23)
InChIKeyOJKMKEJRZKYFPV-UHFFFAOYSA-N
XLogP4.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(4-phenylbutyl)adamantane-1-carboxamide?
The IUPAC name of N-(4-phenylbutyl)adamantane-1-carboxamide (CID 2841743) is N-(4-phenylbutyl)adamantane-1-carboxamide.
What is the SMILES notation for N-(4-phenylbutyl)adamantane-1-carboxamide?
The canonical SMILES for N-(4-phenylbutyl)adamantane-1-carboxamide is O=C(NCCCCc1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(4-phenylbutyl)adamantane-1-carboxamide?
The InChIKey is OJKMKEJRZKYFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/c23-20(22-9-5-4-8-16-6-2-1-3-7-16)21-13-17-10-18(14-21)12-19(11-17)15-21/h1-3,6-7,17-19H,4-5,8-15H2,(H,22,23).
What are the key properties of N-(4-phenylbutyl)adamantane-1-carboxamide?
N-(4-phenylbutyl)adamantane-1-carboxamide has a molecular weight of 311.47 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylbutyl)adamantane-1-carboxamide is sourced from PubChem (CID 2841743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).