N-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]adamantane-1-carboxamide

C24H36N4O — CID 139835097

IUPACN-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]adamantane-1-carboxamide
SMILESO=C(NCCCCN1CCN(c2ccccn2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H36N4O/c29-23(24-16-19-13-20(17-24)15-21(14-19)18-24)26-7-3-4-8-27-9-11-28(12-10-27)22-5-1-2-6-25-22/h1-2,5-6,19-21H,3-4,7-18H2,(H,26,29)
InChIKeyILYUEAQEHQRXQX-UHFFFAOYSA-N
MW396.58 g/mol
LogP3.32
Rot. Bonds7

About N-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]adamantane-1-carboxamide

N-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]adamantane-1-carboxamide (PubChem CID 139835097) has the molecular formula C24H36N4O and a molecular weight of 396.58 g/mol. Its IUPAC name is N-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]adamantane-1-carboxamide
PubChem CID139835097
Molecular FormulaC24H36N4O
Molecular Weight396.58 g/mol
Exact Mass396.29
IUPAC NameN-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]adamantane-1-carboxamide
SMILESO=C(NCCCCN1CCN(c2ccccn2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H36N4O/c29-23(24-16-19-13-20(17-24)15-21(14-19)18-24)26-7-3-4-8-27-9-11-28(12-10-27)22-5-1-2-6-25-22/h1-2,5-6,19-21H,3-4,7-18H2,(H,26,29)
InChIKeyILYUEAQEHQRXQX-UHFFFAOYSA-N
XLogP3.32
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-pyridin-2-ylpropyl)adamantane-1-carboxamide
CID 110661008
4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
CID 68740274
3-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide;hydrochloride
CID 70499635
N-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-amine
CID 62569653
N-(3-piperazin-1-ylpropyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide;dihydrochloride
CID 119393580
1-(5-chloropentyl)-4-pyridin-2-ylpiperazine
CID 61288750
N-[4-oxo-4-[2-(pyridine-2-carbonyl)hydrazinyl]butyl]adamantane-1-carboxamide
CID 9401958
N-(cyclopentylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanamine
CID 62573579
7-(4-pyridin-2-ylpiperazin-1-yl)heptan-1-amine
CID 28598378
3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-amine
CID 14854856
N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]adamantane-1-carboxamide
CID 25285304
2-(1-adamantylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8513676

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]adamantane-1-carboxamide (CID 139835097) is N-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]adamantane-1-carboxamide is O=C(NCCCCN1CCN(c2ccccn2)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]adamantane-1-carboxamide?
The InChIKey is ILYUEAQEHQRXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O/c29-23(24-16-19-13-20(17-24)15-21(14-19)18-24)26-7-3-4-8-27-9-11-28(12-10-27)22-5-1-2-6-25-22/h1-2,5-6,19-21H,3-4,7-18H2,(H,26,29).
What are the key properties of N-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]adamantane-1-carboxamide?
N-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]adamantane-1-carboxamide has a molecular weight of 396.58 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]adamantane-1-carboxamide is sourced from PubChem (CID 139835097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).