[4-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydro-1H-pyridazin-5-yl]methyl]phenyl]urea

C22H26N4O4 — CID 91592016

IUPAC[4-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydro-1H-pyridazin-5-yl]methyl]phenyl]urea
SMILESCCC1C(c2ccc(OC)c(OC)c2)=NNC(=O)C1Cc1ccc(NC(N)=O)cc1
InChIInChI=1S/C22H26N4O4/c1-4-16-17(11-13-5-8-15(9-6-13)24-22(23)28)21(27)26-25-20(16)14-7-10-18(29-2)19(12-14)30-3/h5-10,12,16-17H,4,11H2,1-3H3,(H,26,27)(H3,23,24,28)
InChIKeyMMXQTIIYSIGLPZ-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.91
Rot. Bonds7

About [4-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydro-1H-pyridazin-5-yl]methyl]phenyl]urea

[4-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydro-1H-pyridazin-5-yl]methyl]phenyl]urea (PubChem CID 91592016) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is [4-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydro-1H-pyridazin-5-yl]methyl]phenyl]urea.

Molecular Properties

Compound Name[4-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydro-1H-pyridazin-5-yl]methyl]phenyl]urea
PubChem CID91592016
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name[4-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydro-1H-pyridazin-5-yl]methyl]phenyl]urea
SMILESCCC1C(c2ccc(OC)c(OC)c2)=NNC(=O)C1Cc1ccc(NC(N)=O)cc1
InChIInChI=1S/C22H26N4O4/c1-4-16-17(11-13-5-8-15(9-6-13)24-22(23)28)21(27)26-25-20(16)14-7-10-18(29-2)19(12-14)30-3/h5-10,12,16-17H,4,11H2,1-3H3,(H,26,27)(H3,23,24,28)
InChIKeyMMXQTIIYSIGLPZ-UHFFFAOYSA-N
XLogP2.91
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[3-(3,4-dimethoxyphenyl)-2-ethyl-6-oxo-2,5-dihydro-1H-pyrazin-5-yl]methyl]phenyl]-2,2-dimethylpropanamide
CID 10114926
[4-[[6-(3-ethoxy-4-methoxyphenyl)-3-oxo-4,5-dihydro-2H-pyridin-2-yl]methyl]phenyl]urea
CID 150756483
(3,4-dimethoxyphenyl)urea
CID 21197430
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
CID 11044358
N-[4-[2-[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]phenyl]acetamide
CID 19357917
N-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]acetamide
CID 19357967
N-[4-[2-[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]ethyl]phenyl]-2,2-dimethylpropanamide
CID 18623581
(4aR,8aS)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
CID 10913208
N-[4-[2-[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]ethyl]phenyl]-2,2,2-trifluoroacetamide
CID 18623361
6-chloro-N-[4-[2-[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]ethyl]phenyl]pyridazine-3-carboxamide
CID 54245053
3-[4-(difluoromethoxy)-3-methoxyphenyl]-4-ethyl-4,5-dihydro-1H-pyridazin-6-one
CID 18623396
N-[4-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide
CID 18623510

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydro-1H-pyridazin-5-yl]methyl]phenyl]urea?
The IUPAC name of [4-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydro-1H-pyridazin-5-yl]methyl]phenyl]urea (CID 91592016) is [4-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydro-1H-pyridazin-5-yl]methyl]phenyl]urea.
What is the SMILES notation for [4-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydro-1H-pyridazin-5-yl]methyl]phenyl]urea?
The canonical SMILES for [4-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydro-1H-pyridazin-5-yl]methyl]phenyl]urea is CCC1C(c2ccc(OC)c(OC)c2)=NNC(=O)C1Cc1ccc(NC(N)=O)cc1.
What is the InChIKey of [4-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydro-1H-pyridazin-5-yl]methyl]phenyl]urea?
The InChIKey is MMXQTIIYSIGLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-4-16-17(11-13-5-8-15(9-6-13)24-22(23)28)21(27)26-25-20(16)14-7-10-18(29-2)19(12-14)30-3/h5-10,12,16-17H,4,11H2,1-3H3,(H,26,27)(H3,23,24,28).
What are the key properties of [4-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydro-1H-pyridazin-5-yl]methyl]phenyl]urea?
[4-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydro-1H-pyridazin-5-yl]methyl]phenyl]urea has a molecular weight of 410.47 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydro-1H-pyridazin-5-yl]methyl]phenyl]urea is sourced from PubChem (CID 91592016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).