1-(3-bromo-4-methylphenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea

C19H23BrN4O — CID 78889744

IUPAC1-(3-bromo-4-methylphenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
SMILESCc1ccc(NC(=O)NC2CCN(Cc3ccccn3)CC2)cc1Br
InChIInChI=1S/C19H23BrN4O/c1-14-5-6-16(12-18(14)20)23-19(25)22-15-7-10-24(11-8-15)13-17-4-2-3-9-21-17/h2-6,9,12,15H,7-8,10-11,13H2,1H3,(H2,22,23,25)
InChIKeyCGIWAFPXXWACKL-UHFFFAOYSA-N
MW403.32 g/mol
LogP3.94
Rot. Bonds4

About 1-(3-bromo-4-methylphenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea

1-(3-bromo-4-methylphenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea (PubChem CID 78889744) has the molecular formula C19H23BrN4O and a molecular weight of 403.32 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
PubChem CID78889744
Molecular FormulaC19H23BrN4O
Molecular Weight403.32 g/mol
Exact Mass402.11
IUPAC Name1-(3-bromo-4-methylphenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
SMILESCc1ccc(NC(=O)NC2CCN(Cc3ccccn3)CC2)cc1Br
InChIInChI=1S/C19H23BrN4O/c1-14-5-6-16(12-18(14)20)23-19(25)22-15-7-10-24(11-8-15)13-17-4-2-3-9-21-17/h2-6,9,12,15H,7-8,10-11,13H2,1H3,(H2,22,23,25)
InChIKeyCGIWAFPXXWACKL-UHFFFAOYSA-N
XLogP3.94
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-methylphenyl)-3-(1-methylpiperidin-4-yl)urea
CID 110866440
4-(2-methylpropanoylamino)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
CID 55858736
1-[2-[(1R)-1-cyclopropylethyl]pyrazol-3-yl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
CID 124619687
N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]cyclopropanecarboxamide
CID 37476276
[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea;dihydrochloride
CID 174440638
2,5-dimethyl-1-propan-2-yl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrrole-3-carboxamide
CID 55859618
methyl 4-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]carbamothioylamino]benzoate
CID 100572550
N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiophene-2-carboxamide
CID 51087555
2,4-dichloro-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
CID 47058964
1-(4-anilinophenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiourea
CID 100572511
N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2,3-dihydro-1H-indene-5-carboxamide
CID 122132422
2-benzamido-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
CID 55858991

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea (CID 78889744) is 1-(3-bromo-4-methylphenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea is Cc1ccc(NC(=O)NC2CCN(Cc3ccccn3)CC2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea?
The InChIKey is CGIWAFPXXWACKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O/c1-14-5-6-16(12-18(14)20)23-19(25)22-15-7-10-24(11-8-15)13-17-4-2-3-9-21-17/h2-6,9,12,15H,7-8,10-11,13H2,1H3,(H2,22,23,25).
What are the key properties of 1-(3-bromo-4-methylphenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea?
1-(3-bromo-4-methylphenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea has a molecular weight of 403.32 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea is sourced from PubChem (CID 78889744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).