4-(2,6-dimethylphenyl)-N,N-diethyl-1-(2-hydroxy-3-phenylmethoxypropyl)-5-methyl-6-oxopyridazine-3-carboxamide

C28H35N3O4 — CID 123401480

IUPAC4-(2,6-dimethylphenyl)-N,N-diethyl-1-(2-hydroxy-3-phenylmethoxypropyl)-5-methyl-6-oxopyridazine-3-carboxamide
SMILESCCN(CC)C(=O)c1nn(CC(O)COCc2ccccc2)c(=O)c(C)c1-c1c(C)cccc1C
InChIInChI=1S/C28H35N3O4/c1-6-30(7-2)28(34)26-25(24-19(3)12-11-13-20(24)4)21(5)27(33)31(29-26)16-23(32)18-35-17-22-14-9-8-10-15-22/h8-15,23,32H,6-7,16-18H2,1-5H3
InChIKeyYKGKLENCWLOALR-UHFFFAOYSA-N
MW477.61 g/mol
LogP3.90
Rot. Bonds10

About 4-(2,6-dimethylphenyl)-N,N-diethyl-1-(2-hydroxy-3-phenylmethoxypropyl)-5-methyl-6-oxopyridazine-3-carboxamide

4-(2,6-dimethylphenyl)-N,N-diethyl-1-(2-hydroxy-3-phenylmethoxypropyl)-5-methyl-6-oxopyridazine-3-carboxamide (PubChem CID 123401480) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is 4-(2,6-dimethylphenyl)-N,N-diethyl-1-(2-hydroxy-3-phenylmethoxypropyl)-5-methyl-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name4-(2,6-dimethylphenyl)-N,N-diethyl-1-(2-hydroxy-3-phenylmethoxypropyl)-5-methyl-6-oxopyridazine-3-carboxamide
PubChem CID123401480
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Name4-(2,6-dimethylphenyl)-N,N-diethyl-1-(2-hydroxy-3-phenylmethoxypropyl)-5-methyl-6-oxopyridazine-3-carboxamide
SMILESCCN(CC)C(=O)c1nn(CC(O)COCc2ccccc2)c(=O)c(C)c1-c1c(C)cccc1C
InChIInChI=1S/C28H35N3O4/c1-6-30(7-2)28(34)26-25(24-19(3)12-11-13-20(24)4)21(5)27(33)31(29-26)16-23(32)18-35-17-22-14-9-8-10-15-22/h8-15,23,32H,6-7,16-18H2,1-5H3
InChIKeyYKGKLENCWLOALR-UHFFFAOYSA-N
XLogP3.90
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2,5-dimethylphenyl)-2-(2-hydroxy-3-phenylmethoxypropyl)phthalazin-1-one
CID 42942508
bis(1-(2,3-dihydroxypropyl)indazole-3-carboxylic acid);1-(2-hydroxy-3-phenylmethoxypropyl)indazole-3-carboxylic acid
CID 161358460
ethyl 4-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboxylate chloride
CID 46863744
ethyl 4-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboxylate;hydrochloride
CID 2770557
4-(2-hydroxy-3-phenylmethoxypropyl)-2-methylpyrazolo[1,5-a]quinazolin-5-one
CID 51112859
ethyl (3R,5R)-3,5-dihydroxy-6-phenylmethoxyhexanoate
CID 102254897
1-[(2S)-2-hydroxy-3-phenylmethoxypropyl]piperidin-4-one
CID 95357977
6-hydroxy-4-methyl-7-phenylmethoxyheptan-3-one
CID 79417620
(2-hydroxy-3-phenylmethoxypropyl) N-benzylcarbamate
CID 132559738
1-amino-3-phenylmethoxypropan-2-ol;oxalic acid
CID 46735900
6-[(2-hydroxy-3-phenylmethoxypropyl)-methylcarbamoyl]pyridine-2-carboxylic acid
CID 119182403
ethyl (3R,5R,6R)-3,5-dihydroxy-4,4,6-trimethyl-7-phenylmethoxyheptanoate
CID 25178199

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenyl)-N,N-diethyl-1-(2-hydroxy-3-phenylmethoxypropyl)-5-methyl-6-oxopyridazine-3-carboxamide?
The IUPAC name of 4-(2,6-dimethylphenyl)-N,N-diethyl-1-(2-hydroxy-3-phenylmethoxypropyl)-5-methyl-6-oxopyridazine-3-carboxamide (CID 123401480) is 4-(2,6-dimethylphenyl)-N,N-diethyl-1-(2-hydroxy-3-phenylmethoxypropyl)-5-methyl-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 4-(2,6-dimethylphenyl)-N,N-diethyl-1-(2-hydroxy-3-phenylmethoxypropyl)-5-methyl-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 4-(2,6-dimethylphenyl)-N,N-diethyl-1-(2-hydroxy-3-phenylmethoxypropyl)-5-methyl-6-oxopyridazine-3-carboxamide is CCN(CC)C(=O)c1nn(CC(O)COCc2ccccc2)c(=O)c(C)c1-c1c(C)cccc1C.
What is the InChIKey of 4-(2,6-dimethylphenyl)-N,N-diethyl-1-(2-hydroxy-3-phenylmethoxypropyl)-5-methyl-6-oxopyridazine-3-carboxamide?
The InChIKey is YKGKLENCWLOALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-6-30(7-2)28(34)26-25(24-19(3)12-11-13-20(24)4)21(5)27(33)31(29-26)16-23(32)18-35-17-22-14-9-8-10-15-22/h8-15,23,32H,6-7,16-18H2,1-5H3.
What are the key properties of 4-(2,6-dimethylphenyl)-N,N-diethyl-1-(2-hydroxy-3-phenylmethoxypropyl)-5-methyl-6-oxopyridazine-3-carboxamide?
4-(2,6-dimethylphenyl)-N,N-diethyl-1-(2-hydroxy-3-phenylmethoxypropyl)-5-methyl-6-oxopyridazine-3-carboxamide has a molecular weight of 477.61 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenyl)-N,N-diethyl-1-(2-hydroxy-3-phenylmethoxypropyl)-5-methyl-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 123401480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).