(3R)-N-[[4-(diethylamino)phenyl]methyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide

C22H31N5O2 — CID 95115712

IUPAC(3R)-N-[[4-(diethylamino)phenyl]methyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
SMILESCCN(CC)c1ccc(CNC(=O)[C@@H]2CCCN(c3cnn(C)c(=O)c3)C2)cc1
InChIInChI=1S/C22H31N5O2/c1-4-26(5-2)19-10-8-17(9-11-19)14-23-22(29)18-7-6-12-27(16-18)20-13-21(28)25(3)24-15-20/h8-11,13,15,18H,4-7,12,14,16H2,1-3H3,(H,23,29)/t18-/m1/s1
InChIKeyHJQMGMUNYDCRBS-GOSISDBHSA-N
MW397.52 g/mol
LogP2.16
Rot. Bonds7

About (3R)-N-[[4-(diethylamino)phenyl]methyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide

(3R)-N-[[4-(diethylamino)phenyl]methyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide (PubChem CID 95115712) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is (3R)-N-[[4-(diethylamino)phenyl]methyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[4-(diethylamino)phenyl]methyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
PubChem CID95115712
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name(3R)-N-[[4-(diethylamino)phenyl]methyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
SMILESCCN(CC)c1ccc(CNC(=O)[C@@H]2CCCN(c3cnn(C)c(=O)c3)C2)cc1
InChIInChI=1S/C22H31N5O2/c1-4-26(5-2)19-10-8-17(9-11-19)14-23-22(29)18-7-6-12-27(16-18)20-13-21(28)25(3)24-15-20/h8-11,13,15,18H,4-7,12,14,16H2,1-3H3,(H,23,29)/t18-/m1/s1
InChIKeyHJQMGMUNYDCRBS-GOSISDBHSA-N
XLogP2.16
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide
CID 95115690
(3R)-N-[[4-(diethylamino)phenyl]methyl]-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide
CID 95115454
(3R)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[(4-morpholin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 95115689
(3R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
CID 95115725
1-(1-methyl-6-oxopyridazin-4-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 53203951
(3R)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 95115555
1-(1-methyl-6-oxopyridazin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide
CID 91909571
1-(1-methyl-6-oxopyridazin-4-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 53203964
(3S)-1-(1-methyl-6-oxopyridazin-4-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 95115628
N-(3-ethoxypropyl)-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
CID 53203909
(3S)-N-(3-ethoxypropyl)-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
CID 95115533
(3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 95115799

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[4-(diethylamino)phenyl]methyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[[4-(diethylamino)phenyl]methyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide (CID 95115712) is (3R)-N-[[4-(diethylamino)phenyl]methyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[[4-(diethylamino)phenyl]methyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[[4-(diethylamino)phenyl]methyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide is CCN(CC)c1ccc(CNC(=O)[C@@H]2CCCN(c3cnn(C)c(=O)c3)C2)cc1.
What is the InChIKey of (3R)-N-[[4-(diethylamino)phenyl]methyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide?
The InChIKey is HJQMGMUNYDCRBS-GOSISDBHSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-4-26(5-2)19-10-8-17(9-11-19)14-23-22(29)18-7-6-12-27(16-18)20-13-21(28)25(3)24-15-20/h8-11,13,15,18H,4-7,12,14,16H2,1-3H3,(H,23,29)/t18-/m1/s1.
What are the key properties of (3R)-N-[[4-(diethylamino)phenyl]methyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide?
(3R)-N-[[4-(diethylamino)phenyl]methyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[4-(diethylamino)phenyl]methyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 95115712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).