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

C21H29N5O2 — CID 95115454

IUPAC(3R)-N-[[4-(diethylamino)phenyl]methyl]-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide
SMILESCCN(CC)c1ccc(CNC(=O)[C@@H]2CCCN(c3cn[nH]c(=O)c3)C2)cc1
InChIInChI=1S/C21H29N5O2/c1-3-25(4-2)18-9-7-16(8-10-18)13-22-21(28)17-6-5-11-26(15-17)19-12-20(27)24-23-14-19/h7-10,12,14,17H,3-6,11,13,15H2,1-2H3,(H,22,28)(H,24,27)/t17-/m1/s1
InChIKeyDFXKLILDVNYSNT-QGZVFWFLSA-N
MW383.50 g/mol
LogP2.15
Rot. Bonds7

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

(3R)-N-[[4-(diethylamino)phenyl]methyl]-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide (PubChem CID 95115454) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is (3R)-N-[[4-(diethylamino)phenyl]methyl]-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[4-(diethylamino)phenyl]methyl]-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide
PubChem CID95115454
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name(3R)-N-[[4-(diethylamino)phenyl]methyl]-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide
SMILESCCN(CC)c1ccc(CNC(=O)[C@@H]2CCCN(c3cn[nH]c(=O)c3)C2)cc1
InChIInChI=1S/C21H29N5O2/c1-3-25(4-2)18-9-7-16(8-10-18)13-22-21(28)17-6-5-11-26(15-17)19-12-20(27)24-23-14-19/h7-10,12,14,17H,3-6,11,13,15H2,1-2H3,(H,22,28)(H,24,27)/t17-/m1/s1
InChIKeyDFXKLILDVNYSNT-QGZVFWFLSA-N
XLogP2.15
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[[4-(diethylamino)phenyl]methyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
CID 95115712
N-[(3-chlorophenyl)methyl]-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide
CID 53203871
(3R)-N-[(2-chlorophenyl)methyl]-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide
CID 95115412
(3S)-N-[(2-chlorophenyl)methyl]-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide
CID 95115413
N-[2-[benzyl(ethyl)amino]ethyl]-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide
CID 53204111
(3R)-N-(2-methoxyethyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide
CID 95115370
N-(2-methoxyethyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide
CID 53203819
(3S)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide
CID 95115690
N-cyclopropyl-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide
CID 53203801
ethyl 1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxylate
CID 91654996
N-[[4-(diethylamino)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 133210494
N-[(4-chlorophenyl)methyl]-2-[1-(6-oxo-1H-pyridazin-4-yl)piperidin-3-yl]acetamide
CID 91906995

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[4-(diethylamino)phenyl]methyl]-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[[4-(diethylamino)phenyl]methyl]-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide (CID 95115454) is (3R)-N-[[4-(diethylamino)phenyl]methyl]-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[[4-(diethylamino)phenyl]methyl]-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[[4-(diethylamino)phenyl]methyl]-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide is CCN(CC)c1ccc(CNC(=O)[C@@H]2CCCN(c3cn[nH]c(=O)c3)C2)cc1.
What is the InChIKey of (3R)-N-[[4-(diethylamino)phenyl]methyl]-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide?
The InChIKey is DFXKLILDVNYSNT-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-3-25(4-2)18-9-7-16(8-10-18)13-22-21(28)17-6-5-11-26(15-17)19-12-20(27)24-23-14-19/h7-10,12,14,17H,3-6,11,13,15H2,1-2H3,(H,22,28)(H,24,27)/t17-/m1/s1.
What are the key properties of (3R)-N-[[4-(diethylamino)phenyl]methyl]-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide?
(3R)-N-[[4-(diethylamino)phenyl]methyl]-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide has a molecular weight of 383.50 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[4-(diethylamino)phenyl]methyl]-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 95115454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).