3-[(3,4-dimethylphenyl)methyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea

C20H27N5O — CID 174344195

IUPAC3-[(3,4-dimethylphenyl)methyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea
SMILESCc1ccc(CNC(=O)N(C)C2CCCN(c3cccnn3)C2)cc1C
InChIInChI=1S/C20H27N5O/c1-15-8-9-17(12-16(15)2)13-21-20(26)24(3)18-6-5-11-25(14-18)19-7-4-10-22-23-19/h4,7-10,12,18H,5-6,11,13-14H2,1-3H3,(H,21,26)
InChIKeyWAILMDGJSWCQCB-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.90
Rot. Bonds4

About 3-[(3,4-dimethylphenyl)methyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea

3-[(3,4-dimethylphenyl)methyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea (PubChem CID 174344195) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenyl)methyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea.

Molecular Properties

Compound Name3-[(3,4-dimethylphenyl)methyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea
PubChem CID174344195
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name3-[(3,4-dimethylphenyl)methyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea
SMILESCc1ccc(CNC(=O)N(C)C2CCCN(c3cccnn3)C2)cc1C
InChIInChI=1S/C20H27N5O/c1-15-8-9-17(12-16(15)2)13-21-20(26)24(3)18-6-5-11-25(14-18)19-7-4-10-22-23-19/h4,7-10,12,18H,5-6,11,13-14H2,1-3H3,(H,21,26)
InChIKeyWAILMDGJSWCQCB-UHFFFAOYSA-N
XLogP2.90
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,4-difluorophenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 165119679
3-[(2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 174344336
3-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea
CID 174348265
3-[2-(3-chlorophenyl)ethyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 165119866
1-[(3R)-1-(5-aminopyridazin-3-yl)piperidin-3-yl]-3-[(4-chloro-3-methylphenyl)methyl]-1-methylurea
CID 165119846
3-[(1S,2R)-2-(3-bromo-4-methylphenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 165119669
3-[(4-chloro-3-methylphenyl)methyl]-1-[(3R,4S)-4-methoxy-1-pyridazin-3-ylpiperidin-3-yl]-1-methylurea
CID 165119742
3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(5-methyl-2-pyridinyl)piperidin-3-yl]urea
CID 165119795
3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea
CID 136517389
3-amino-N-methyl-N-(1-pyridazin-3-ylpiperidin-3-yl)propanamide;dihydrochloride
CID 119879707
3-amino-N,2-dimethyl-N-(1-pyridazin-3-ylpiperidin-3-yl)butanamide
CID 120503791
3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea
CID 136581356

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylphenyl)methyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea?
The IUPAC name of 3-[(3,4-dimethylphenyl)methyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea (CID 174344195) is 3-[(3,4-dimethylphenyl)methyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea.
What is the SMILES notation for 3-[(3,4-dimethylphenyl)methyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea?
The canonical SMILES for 3-[(3,4-dimethylphenyl)methyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea is Cc1ccc(CNC(=O)N(C)C2CCCN(c3cccnn3)C2)cc1C.
What is the InChIKey of 3-[(3,4-dimethylphenyl)methyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea?
The InChIKey is WAILMDGJSWCQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-15-8-9-17(12-16(15)2)13-21-20(26)24(3)18-6-5-11-25(14-18)19-7-4-10-22-23-19/h4,7-10,12,18H,5-6,11,13-14H2,1-3H3,(H,21,26).
What are the key properties of 3-[(3,4-dimethylphenyl)methyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea?
3-[(3,4-dimethylphenyl)methyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea has a molecular weight of 353.47 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylphenyl)methyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea is sourced from PubChem (CID 174344195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).