1-benzyl-3-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]ethyl]urea

C21H22N4O2 — CID 42109840

IUPAC1-benzyl-3-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]ethyl]urea
SMILESCc1ccc(-c2ccc(=O)n(CCNC(=O)NCc3ccccc3)n2)cc1
InChIInChI=1S/C21H22N4O2/c1-16-7-9-18(10-8-16)19-11-12-20(26)25(24-19)14-13-22-21(27)23-15-17-5-3-2-4-6-17/h2-12H,13-15H2,1H3,(H2,22,23,27)
InChIKeyNQYVLKHGZNZEDW-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.72
Rot. Bonds6

About 1-benzyl-3-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]ethyl]urea

1-benzyl-3-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]ethyl]urea (PubChem CID 42109840) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-benzyl-3-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]ethyl]urea
PubChem CID42109840
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name1-benzyl-3-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]ethyl]urea
SMILESCc1ccc(-c2ccc(=O)n(CCNC(=O)NCc3ccccc3)n2)cc1
InChIInChI=1S/C21H22N4O2/c1-16-7-9-18(10-8-16)19-11-12-20(26)25(24-19)14-13-22-21(27)23-15-17-5-3-2-4-6-17/h2-12H,13-15H2,1H3,(H2,22,23,27)
InChIKeyNQYVLKHGZNZEDW-UHFFFAOYSA-N
XLogP2.72
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dimethyl-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]benzamide
CID 18569617
1-butyl-3-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]urea
CID 71317796
1-[6-(6-oxo-3-phenylpyridazin-1-yl)hexyl]-3-propylurea
CID 71317801
N-benzyl-2-[3-(3,4-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7666195
2-(3-methyl-6-oxopyridazin-1-yl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
CID 121033306
4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)butanamide
CID 16885732
N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-2-(3-methylphenyl)acetamide
CID 18569696
N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanamide
CID 46372473
1-benzyl-6-oxo-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]pyridazine-3-carboxamide
CID 121033347
N-[(4-fluorophenyl)methyl]-4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885718
N-(4-methylphenyl)-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
CID 91061296
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
CID 121051682

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]ethyl]urea?
The IUPAC name of 1-benzyl-3-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]ethyl]urea (CID 42109840) is 1-benzyl-3-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]ethyl]urea.
What is the SMILES notation for 1-benzyl-3-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]ethyl]urea?
The canonical SMILES for 1-benzyl-3-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]ethyl]urea is Cc1ccc(-c2ccc(=O)n(CCNC(=O)NCc3ccccc3)n2)cc1.
What is the InChIKey of 1-benzyl-3-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]ethyl]urea?
The InChIKey is NQYVLKHGZNZEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-16-7-9-18(10-8-16)19-11-12-20(26)25(24-19)14-13-22-21(27)23-15-17-5-3-2-4-6-17/h2-12H,13-15H2,1H3,(H2,22,23,27).
What are the key properties of 1-benzyl-3-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]ethyl]urea?
1-benzyl-3-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]ethyl]urea has a molecular weight of 362.43 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]ethyl]urea is sourced from PubChem (CID 42109840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).