3-benzyl-1-(piperidin-4-ylmethyl)-1-propan-2-ylurea

C17H27N3O — CID 107654227

IUPAC3-benzyl-1-(piperidin-4-ylmethyl)-1-propan-2-ylurea
SMILESCC(C)N(CC1CCNCC1)C(=O)NCc1ccccc1
InChIInChI=1S/C17H27N3O/c1-14(2)20(13-16-8-10-18-11-9-16)17(21)19-12-15-6-4-3-5-7-15/h3-7,14,16,18H,8-13H2,1-2H3,(H,19,21)
InChIKeySKQNJNVYFABYPL-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.61
Rot. Bonds5

About 3-benzyl-1-(piperidin-4-ylmethyl)-1-propan-2-ylurea

3-benzyl-1-(piperidin-4-ylmethyl)-1-propan-2-ylurea (PubChem CID 107654227) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-benzyl-1-(piperidin-4-ylmethyl)-1-propan-2-ylurea.

Molecular Properties

Compound Name3-benzyl-1-(piperidin-4-ylmethyl)-1-propan-2-ylurea
PubChem CID107654227
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name3-benzyl-1-(piperidin-4-ylmethyl)-1-propan-2-ylurea
SMILESCC(C)N(CC1CCNCC1)C(=O)NCc1ccccc1
InChIInChI=1S/C17H27N3O/c1-14(2)20(13-16-8-10-18-11-9-16)17(21)19-12-15-6-4-3-5-7-15/h3-7,14,16,18H,8-13H2,1-2H3,(H,19,21)
InChIKeySKQNJNVYFABYPL-UHFFFAOYSA-N
XLogP2.61
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-fluorophenyl)-1-(piperidin-4-ylmethyl)-1-propan-2-ylurea
CID 79701630
2-chloro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide
CID 79721152
3-benzyl-1-(2-methyl-3-phenylprop-2-enyl)-1-(piperidin-4-ylmethyl)urea
CID 1059033
benzyl N-propan-2-yl-N-[[(3R)-pyrrolidin-3-yl]methyl]carbamate
CID 96555674
3-cyclohexyl-1-(piperidin-4-ylmethyl)-1-propan-2-ylurea
CID 79720446
N-benzylpiperidine-4-carboxamide
CID 3868064
1-(cyclopropylmethyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]-1-(1-phenylethyl)urea
CID 86876562
5-methyl-N-(piperidin-4-ylmethyl)-N-propan-2-ylpyrazine-2-carboxamide
CID 79720707
5-chloro-N-(piperidin-4-ylmethyl)-N-propan-2-ylpyridine-2-carboxamide
CID 79720431
N-benzyl-1-(piperidin-4-ylmethyl)piperidine-4-carboxamide
CID 119929795
3-bromo-2-fluoro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide
CID 107956248
ethyl N-(piperidin-4-ylmethyl)-N-propan-2-ylcarbamate
CID 79721032

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(piperidin-4-ylmethyl)-1-propan-2-ylurea?
The IUPAC name of 3-benzyl-1-(piperidin-4-ylmethyl)-1-propan-2-ylurea (CID 107654227) is 3-benzyl-1-(piperidin-4-ylmethyl)-1-propan-2-ylurea.
What is the SMILES notation for 3-benzyl-1-(piperidin-4-ylmethyl)-1-propan-2-ylurea?
The canonical SMILES for 3-benzyl-1-(piperidin-4-ylmethyl)-1-propan-2-ylurea is CC(C)N(CC1CCNCC1)C(=O)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-(piperidin-4-ylmethyl)-1-propan-2-ylurea?
The InChIKey is SKQNJNVYFABYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-14(2)20(13-16-8-10-18-11-9-16)17(21)19-12-15-6-4-3-5-7-15/h3-7,14,16,18H,8-13H2,1-2H3,(H,19,21).
What are the key properties of 3-benzyl-1-(piperidin-4-ylmethyl)-1-propan-2-ylurea?
3-benzyl-1-(piperidin-4-ylmethyl)-1-propan-2-ylurea has a molecular weight of 289.42 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(piperidin-4-ylmethyl)-1-propan-2-ylurea is sourced from PubChem (CID 107654227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).