1-(4-bromo-2-methylphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea

C18H21BrN4O — CID 86989163

IUPAC1-(4-bromo-2-methylphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
SMILESCc1cc(Br)ccc1NC(=O)NC1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H21BrN4O/c1-13-12-14(19)5-6-16(13)22-18(24)21-15-7-10-23(11-8-15)17-4-2-3-9-20-17/h2-6,9,12,15H,7-8,10-11H2,1H3,(H2,21,22,24)
InChIKeyZSQOUDKUFPZSSW-UHFFFAOYSA-N
MW389.30 g/mol
LogP3.94
Rot. Bonds3

About 1-(4-bromo-2-methylphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea

1-(4-bromo-2-methylphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea (PubChem CID 86989163) has the molecular formula C18H21BrN4O and a molecular weight of 389.30 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
PubChem CID86989163
Molecular FormulaC18H21BrN4O
Molecular Weight389.30 g/mol
Exact Mass388.09
IUPAC Name1-(4-bromo-2-methylphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
SMILESCc1cc(Br)ccc1NC(=O)NC1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H21BrN4O/c1-13-12-14(19)5-6-16(13)22-18(24)21-15-7-10-23(11-8-15)17-4-2-3-9-20-17/h2-6,9,12,15H,7-8,10-11H2,1H3,(H2,21,22,24)
InChIKeyZSQOUDKUFPZSSW-UHFFFAOYSA-N
XLogP3.94
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methyl-4-pyrazol-1-ylphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 119046492
1-(2-methyl-4-pyrazol-1-ylphenyl)-3-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]urea
CID 124854450
1-[2-(2-methylpropoxy)phenyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 87010573
1-(4-methoxyphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 86989106
1-(3-methoxyphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 86989093
2,2-difluoro-N-(1-pyridin-2-ylpiperidin-4-yl)acetamide
CID 103514862
2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamic acid
CID 69019671
1-(3-phenoxyphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 87007480
1-[3-(dimethylamino)-2-methylphenyl]-3-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]urea
CID 97335866
1-[(2R)-butan-2-yl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 94148159
1-(2-methylcyclopentyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 56826840
3-oxo-N-(1-pyridin-2-ylpiperidin-4-yl)butanamide
CID 61250819

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea (CID 86989163) is 1-(4-bromo-2-methylphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea is Cc1cc(Br)ccc1NC(=O)NC1CCN(c2ccccn2)CC1.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea?
The InChIKey is ZSQOUDKUFPZSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O/c1-13-12-14(19)5-6-16(13)22-18(24)21-15-7-10-23(11-8-15)17-4-2-3-9-20-17/h2-6,9,12,15H,7-8,10-11H2,1H3,(H2,21,22,24).
What are the key properties of 1-(4-bromo-2-methylphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea?
1-(4-bromo-2-methylphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea has a molecular weight of 389.30 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 86989163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).