1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-(2,4,6-trimethylphenyl)urea

C21H28N4O — CID 47049556

IUPAC1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)NC2CCN(Cc3ccncc3)CC2)c(C)c1
InChIInChI=1S/C21H28N4O/c1-15-12-16(2)20(17(3)13-15)24-21(26)23-19-6-10-25(11-7-19)14-18-4-8-22-9-5-18/h4-5,8-9,12-13,19H,6-7,10-11,14H2,1-3H3,(H2,23,24,26)
InChIKeyJRNWFZLSOSWVPF-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.79
Rot. Bonds4

About 1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-(2,4,6-trimethylphenyl)urea

1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-(2,4,6-trimethylphenyl)urea (PubChem CID 47049556) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-(2,4,6-trimethylphenyl)urea.

Molecular Properties

Compound Name1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-(2,4,6-trimethylphenyl)urea
PubChem CID47049556
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)NC2CCN(Cc3ccncc3)CC2)c(C)c1
InChIInChI=1S/C21H28N4O/c1-15-12-16(2)20(17(3)13-15)24-21(26)23-19-6-10-25(11-7-19)14-18-4-8-22-9-5-18/h4-5,8-9,12-13,19H,6-7,10-11,14H2,1-3H3,(H2,23,24,26)
InChIKeyJRNWFZLSOSWVPF-UHFFFAOYSA-N
XLogP3.79
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
CID 47049584
1-(1-methylpiperidin-4-yl)-3-(2,4,6-trimethylphenyl)urea
CID 47132999
2-[4-[(3,5-dimethylphenyl)carbamoylamino]piperidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 3220766
1-naphthalen-1-yl-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
CID 47049579
1-(1-benzylpiperidin-4-yl)-3-(5,6-dimethylpyridazin-3-yl)urea
CID 56793006
1-(2-ethyl-2-hydroxybutyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
CID 136579762
N-(1-benzylpiperidin-4-yl)-N'-(2-chloro-4,6-dimethylphenyl)oxamide
CID 108532245
6-N-methyl-2-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-N-(2,4,6-trimethylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 70694367
ethane;1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 90733645
1-(1-benzylpyrrolidin-3-yl)-3-(2,6-dimethylphenyl)urea
CID 23852464
1-[4-(difluoromethoxy)phenyl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
CID 47049667
1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea
CID 47132646

Frequently Asked Questions

What is the IUPAC name of 1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-(2,4,6-trimethylphenyl)urea?
The IUPAC name of 1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-(2,4,6-trimethylphenyl)urea (CID 47049556) is 1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-(2,4,6-trimethylphenyl)urea.
What is the SMILES notation for 1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-(2,4,6-trimethylphenyl)urea?
The canonical SMILES for 1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-(2,4,6-trimethylphenyl)urea is Cc1cc(C)c(NC(=O)NC2CCN(Cc3ccncc3)CC2)c(C)c1.
What is the InChIKey of 1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-(2,4,6-trimethylphenyl)urea?
The InChIKey is JRNWFZLSOSWVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-15-12-16(2)20(17(3)13-15)24-21(26)23-19-6-10-25(11-7-19)14-18-4-8-22-9-5-18/h4-5,8-9,12-13,19H,6-7,10-11,14H2,1-3H3,(H2,23,24,26).
What are the key properties of 1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-(2,4,6-trimethylphenyl)urea?
1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-(2,4,6-trimethylphenyl)urea has a molecular weight of 352.48 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-(2,4,6-trimethylphenyl)urea is sourced from PubChem (CID 47049556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).