N-(1-adamantyl)-6-(butylamino)-4-propan-2-ylpyridazine-3-carboxamide

C22H34N4O — CID 141463776

IUPACN-(1-adamantyl)-6-(butylamino)-4-propan-2-ylpyridazine-3-carboxamide
SMILESCCCCNc1cc(C(C)C)c(C(=O)NC23CC4CC(CC(C4)C2)C3)nn1
InChIInChI=1S/C22H34N4O/c1-4-5-6-23-19-10-18(14(2)3)20(26-25-19)21(27)24-22-11-15-7-16(12-22)9-17(8-15)13-22/h10,14-17H,4-9,11-13H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyYIRUNGRUPPDHPT-UHFFFAOYSA-N
MW370.54 g/mol
LogP4.51
Rot. Bonds7

About N-(1-adamantyl)-6-(butylamino)-4-propan-2-ylpyridazine-3-carboxamide

N-(1-adamantyl)-6-(butylamino)-4-propan-2-ylpyridazine-3-carboxamide (PubChem CID 141463776) has the molecular formula C22H34N4O and a molecular weight of 370.54 g/mol. Its IUPAC name is N-(1-adamantyl)-6-(butylamino)-4-propan-2-ylpyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-6-(butylamino)-4-propan-2-ylpyridazine-3-carboxamide
PubChem CID141463776
Molecular FormulaC22H34N4O
Molecular Weight370.54 g/mol
Exact Mass370.27
IUPAC NameN-(1-adamantyl)-6-(butylamino)-4-propan-2-ylpyridazine-3-carboxamide
SMILESCCCCNc1cc(C(C)C)c(C(=O)NC23CC4CC(CC(C4)C2)C3)nn1
InChIInChI=1S/C22H34N4O/c1-4-5-6-23-19-10-18(14(2)3)20(26-25-19)21(27)24-22-11-15-7-16(12-22)9-17(8-15)13-22/h10,14-17H,4-9,11-13H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyYIRUNGRUPPDHPT-UHFFFAOYSA-N
XLogP4.51
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1-adamantyl)-6-(butylamino)-4-propan-2-ylpyridazine-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-6-(butylamino)-4-propan-2-ylpyridazine-3-carboxamide (CID 141463776) is N-(1-adamantyl)-6-(butylamino)-4-propan-2-ylpyridazine-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-6-(butylamino)-4-propan-2-ylpyridazine-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-6-(butylamino)-4-propan-2-ylpyridazine-3-carboxamide is CCCCNc1cc(C(C)C)c(C(=O)NC23CC4CC(CC(C4)C2)C3)nn1.
What is the InChIKey of N-(1-adamantyl)-6-(butylamino)-4-propan-2-ylpyridazine-3-carboxamide?
The InChIKey is YIRUNGRUPPDHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O/c1-4-5-6-23-19-10-18(14(2)3)20(26-25-19)21(27)24-22-11-15-7-16(12-22)9-17(8-15)13-22/h10,14-17H,4-9,11-13H2,1-3H3,(H,23,25)(H,24,27).
What are the key properties of N-(1-adamantyl)-6-(butylamino)-4-propan-2-ylpyridazine-3-carboxamide?
N-(1-adamantyl)-6-(butylamino)-4-propan-2-ylpyridazine-3-carboxamide has a molecular weight of 370.54 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-6-(butylamino)-4-propan-2-ylpyridazine-3-carboxamide is sourced from PubChem (CID 141463776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).