1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-cyclohexyl-1-propan-2-ylurea

C25H39N3O2 — CID 42698802

IUPAC1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-cyclohexyl-1-propan-2-ylurea
SMILESCC(C)N(CCC(=O)N1CCC(Cc2ccccc2)CC1)C(=O)NC1CCCCC1
InChIInChI=1S/C25H39N3O2/c1-20(2)28(25(30)26-23-11-7-4-8-12-23)18-15-24(29)27-16-13-22(14-17-27)19-21-9-5-3-6-10-21/h3,5-6,9-10,20,22-23H,4,7-8,11-19H2,1-2H3,(H,26,30)
InChIKeyVTQVUPCIWRRFAF-UHFFFAOYSA-N
MW413.61 g/mol
LogP4.61
Rot. Bonds7

About 1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-cyclohexyl-1-propan-2-ylurea

1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-cyclohexyl-1-propan-2-ylurea (PubChem CID 42698802) has the molecular formula C25H39N3O2 and a molecular weight of 413.61 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-cyclohexyl-1-propan-2-ylurea.

Molecular Properties

Compound Name1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-cyclohexyl-1-propan-2-ylurea
PubChem CID42698802
Molecular FormulaC25H39N3O2
Molecular Weight413.61 g/mol
Exact Mass413.30
IUPAC Name1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-cyclohexyl-1-propan-2-ylurea
SMILESCC(C)N(CCC(=O)N1CCC(Cc2ccccc2)CC1)C(=O)NC1CCCCC1
InChIInChI=1S/C25H39N3O2/c1-20(2)28(25(30)26-23-11-7-4-8-12-23)18-15-24(29)27-16-13-22(14-17-27)19-21-9-5-3-6-10-21/h3,5-6,9-10,20,22-23H,4,7-8,11-19H2,1-2H3,(H,26,30)
InChIKeyVTQVUPCIWRRFAF-UHFFFAOYSA-N
XLogP4.61
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-N-cyclohexylacetamide
CID 113116586
1-(4-benzylpiperidin-1-yl)-3-(cyclohexylamino)propan-1-one
CID 42695488
N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)acetamide
CID 113118967
1-(4-benzylpiperidin-1-yl)-2-(cyclohexylamino)ethanone
CID 108993605
1-(4-benzylpiperidin-1-yl)-3-[butyl(methyl)amino]propan-1-one
CID 109032445
N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-N-cyclohexyl-4-methylbenzenesulfonamide
CID 42700905
3-(4-benzylpiperidin-1-yl)-3-oxo-N-propan-2-ylpropanamide
CID 108940852
N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-N-butylacetamide
CID 113115792
4-amino-1-(4-benzylpiperidin-1-yl)pentan-1-one;hydrochloride
CID 120558672
1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003
N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-N-pentylacetamide
CID 113123069
N-benzyl-2-(4-benzylpiperidin-1-yl)-2-oxo-N-propan-2-ylacetamide
CID 108503370

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-cyclohexyl-1-propan-2-ylurea?
The IUPAC name of 1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-cyclohexyl-1-propan-2-ylurea (CID 42698802) is 1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-cyclohexyl-1-propan-2-ylurea.
What is the SMILES notation for 1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-cyclohexyl-1-propan-2-ylurea?
The canonical SMILES for 1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-cyclohexyl-1-propan-2-ylurea is CC(C)N(CCC(=O)N1CCC(Cc2ccccc2)CC1)C(=O)NC1CCCCC1.
What is the InChIKey of 1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-cyclohexyl-1-propan-2-ylurea?
The InChIKey is VTQVUPCIWRRFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O2/c1-20(2)28(25(30)26-23-11-7-4-8-12-23)18-15-24(29)27-16-13-22(14-17-27)19-21-9-5-3-6-10-21/h3,5-6,9-10,20,22-23H,4,7-8,11-19H2,1-2H3,(H,26,30).
What are the key properties of 1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-cyclohexyl-1-propan-2-ylurea?
1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-cyclohexyl-1-propan-2-ylurea has a molecular weight of 413.61 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-cyclohexyl-1-propan-2-ylurea is sourced from PubChem (CID 42698802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).