N-(3-imidazol-1-ylpropyl)adamantane-1-carboxamide

C17H25N3O — CID 2886018

IUPACN-(3-imidazol-1-ylpropyl)adamantane-1-carboxamide
SMILESO=C(NCCCn1ccnc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H25N3O/c21-16(19-2-1-4-20-5-3-18-12-20)17-9-13-6-14(10-17)8-15(7-13)11-17/h3,5,12-15H,1-2,4,6-11H2,(H,19,21)
InChIKeyLFJXKBKKKJWMGD-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.61
Rot. Bonds5

About N-(3-imidazol-1-ylpropyl)adamantane-1-carboxamide

N-(3-imidazol-1-ylpropyl)adamantane-1-carboxamide (PubChem CID 2886018) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)adamantane-1-carboxamide
PubChem CID2886018
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC NameN-(3-imidazol-1-ylpropyl)adamantane-1-carboxamide
SMILESO=C(NCCCn1ccnc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H25N3O/c21-16(19-2-1-4-20-5-3-18-12-20)17-9-13-6-14(10-17)8-15(7-13)11-17/h3,5,12-15H,1-2,4,6-11H2,(H,19,21)
InChIKeyLFJXKBKKKJWMGD-UHFFFAOYSA-N
XLogP2.61
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-imidazol-1-ylpropyl)adamantane-1-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)adamantane-1-carboxamide (CID 2886018) is N-(3-imidazol-1-ylpropyl)adamantane-1-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)adamantane-1-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)adamantane-1-carboxamide is O=C(NCCCn1ccnc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)adamantane-1-carboxamide?
The InChIKey is LFJXKBKKKJWMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c21-16(19-2-1-4-20-5-3-18-12-20)17-9-13-6-14(10-17)8-15(7-13)11-17/h3,5,12-15H,1-2,4,6-11H2,(H,19,21).
What are the key properties of N-(3-imidazol-1-ylpropyl)adamantane-1-carboxamide?
N-(3-imidazol-1-ylpropyl)adamantane-1-carboxamide has a molecular weight of 287.41 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)adamantane-1-carboxamide is sourced from PubChem (CID 2886018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).