N-[[4-(dimethylamino)phenyl]methyl]-1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-3-carboxamide

C23H32N6O2 — CID 50785875

IUPACN-[[4-(dimethylamino)phenyl]methyl]-1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-3-carboxamide
SMILESCN(C)c1ccc(CNC(=O)C2CCCN(c3ccc(N4CCOCC4)nn3)C2)cc1
InChIInChI=1S/C23H32N6O2/c1-27(2)20-7-5-18(6-8-20)16-24-23(30)19-4-3-11-29(17-19)22-10-9-21(25-26-22)28-12-14-31-15-13-28/h5-10,19H,3-4,11-17H2,1-2H3,(H,24,30)
InChIKeyXXFBYDUUQYTNIL-UHFFFAOYSA-N
MW424.55 g/mol
LogP1.91
Rot. Bonds6

About N-[[4-(dimethylamino)phenyl]methyl]-1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-3-carboxamide

N-[[4-(dimethylamino)phenyl]methyl]-1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-3-carboxamide (PubChem CID 50785875) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-3-carboxamide
PubChem CID50785875
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-3-carboxamide
SMILESCN(C)c1ccc(CNC(=O)C2CCCN(c3ccc(N4CCOCC4)nn3)C2)cc1
InChIInChI=1S/C23H32N6O2/c1-27(2)20-7-5-18(6-8-20)16-24-23(30)19-4-3-11-29(17-19)22-10-9-21(25-26-22)28-12-14-31-15-13-28/h5-10,19H,3-4,11-17H2,1-2H3,(H,24,30)
InChIKeyXXFBYDUUQYTNIL-UHFFFAOYSA-N
XLogP1.91
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-3-carboxamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-3-carboxamide (CID 50785875) is N-[[4-(dimethylamino)phenyl]methyl]-1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-3-carboxamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-3-carboxamide is CN(C)c1ccc(CNC(=O)C2CCCN(c3ccc(N4CCOCC4)nn3)C2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-3-carboxamide?
The InChIKey is XXFBYDUUQYTNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-27(2)20-7-5-18(6-8-20)16-24-23(30)19-4-3-11-29(17-19)22-10-9-21(25-26-22)28-12-14-31-15-13-28/h5-10,19H,3-4,11-17H2,1-2H3,(H,24,30).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-3-carboxamide?
N-[[4-(dimethylamino)phenyl]methyl]-1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-3-carboxamide has a molecular weight of 424.55 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-3-carboxamide is sourced from PubChem (CID 50785875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).