1-[3-methyl-1-(2-methylphenyl)butyl]-3-pyridazin-3-ylurea

C17H22N4O — CID 126775065

IUPAC1-[3-methyl-1-(2-methylphenyl)butyl]-3-pyridazin-3-ylurea
SMILESCc1ccccc1C(CC(C)C)NC(=O)Nc1cccnn1
InChIInChI=1S/C17H22N4O/c1-12(2)11-15(14-8-5-4-7-13(14)3)19-17(22)20-16-9-6-10-18-21-16/h4-10,12,15H,11H2,1-3H3,(H2,19,20,21,22)
InChIKeyRGTKLKBNELJCRP-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.69
Rot. Bonds5

About 1-[3-methyl-1-(2-methylphenyl)butyl]-3-pyridazin-3-ylurea

1-[3-methyl-1-(2-methylphenyl)butyl]-3-pyridazin-3-ylurea (PubChem CID 126775065) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-[3-methyl-1-(2-methylphenyl)butyl]-3-pyridazin-3-ylurea.

Molecular Properties

Compound Name1-[3-methyl-1-(2-methylphenyl)butyl]-3-pyridazin-3-ylurea
PubChem CID126775065
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name1-[3-methyl-1-(2-methylphenyl)butyl]-3-pyridazin-3-ylurea
SMILESCc1ccccc1C(CC(C)C)NC(=O)Nc1cccnn1
InChIInChI=1S/C17H22N4O/c1-12(2)11-15(14-8-5-4-7-13(14)3)19-17(22)20-16-9-6-10-18-21-16/h4-10,12,15H,11H2,1-3H3,(H2,19,20,21,22)
InChIKeyRGTKLKBNELJCRP-UHFFFAOYSA-N
XLogP3.69
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methyl-1-phenylbutyl)-3-pyridazin-3-ylurea
CID 126782827
2-methyl-3-(methylamino)-N-[3-methyl-1-(2-methylphenyl)butyl]propanamide
CID 119782823
3-amino-N-[3-methyl-1-(2-methylphenyl)butyl]propanamide;hydrochloride
CID 119323120
N'-[(1S)-3-methyl-1-(2-methylphenyl)butyl]-N-(1-methylpyrazol-4-yl)oxamide
CID 99697524
1-[2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]-3-[3-methyl-1-(2-methylphenyl)butyl]urea
CID 166350813
4-hydroxy-N-[(1S)-3-methyl-1-(2-methylphenyl)butyl]thiane-4-carboxamide
CID 97330041
2-[[3-methyl-1-(2-methylphenyl)butyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119184887
1-[(3S)-1-acetylpyrrolidin-3-yl]-3-[(1S)-3-methyl-1-(2-methylphenyl)butyl]urea
CID 97072666
N-[3-methyl-1-(2-methylphenyl)butyl]piperidine-4-carboxamide;hydrochloride
CID 119323124
N-[3-methyl-1-(2-methylphenyl)butyl]piperidine-3-carboxamide;hydrochloride
CID 119323136
N-[3-methyl-1-(2-methylphenyl)butyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119782809
N-(1-amino-4-methylpentan-2-yl)-3-(carbamoylamino)-3-(2-methylphenyl)propanamide;hydrochloride
CID 119585603

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-1-(2-methylphenyl)butyl]-3-pyridazin-3-ylurea?
The IUPAC name of 1-[3-methyl-1-(2-methylphenyl)butyl]-3-pyridazin-3-ylurea (CID 126775065) is 1-[3-methyl-1-(2-methylphenyl)butyl]-3-pyridazin-3-ylurea.
What is the SMILES notation for 1-[3-methyl-1-(2-methylphenyl)butyl]-3-pyridazin-3-ylurea?
The canonical SMILES for 1-[3-methyl-1-(2-methylphenyl)butyl]-3-pyridazin-3-ylurea is Cc1ccccc1C(CC(C)C)NC(=O)Nc1cccnn1.
What is the InChIKey of 1-[3-methyl-1-(2-methylphenyl)butyl]-3-pyridazin-3-ylurea?
The InChIKey is RGTKLKBNELJCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-12(2)11-15(14-8-5-4-7-13(14)3)19-17(22)20-16-9-6-10-18-21-16/h4-10,12,15H,11H2,1-3H3,(H2,19,20,21,22).
What are the key properties of 1-[3-methyl-1-(2-methylphenyl)butyl]-3-pyridazin-3-ylurea?
1-[3-methyl-1-(2-methylphenyl)butyl]-3-pyridazin-3-ylurea has a molecular weight of 298.39 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-1-(2-methylphenyl)butyl]-3-pyridazin-3-ylurea is sourced from PubChem (CID 126775065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).