1-[1-(3-phenylpropanoyl)piperidin-4-yl]-3-(2,2,5,5-tetramethyl-4-oxohexan-3-yl)urea

C25H39N3O3 — CID 58363580

IUPAC1-[1-(3-phenylpropanoyl)piperidin-4-yl]-3-(2,2,5,5-tetramethyl-4-oxohexan-3-yl)urea
SMILESCC(C)(C)C(=O)C(NC(=O)NC1CCN(C(=O)CCc2ccccc2)CC1)C(C)(C)C
InChIInChI=1S/C25H39N3O3/c1-24(2,3)21(22(30)25(4,5)6)27-23(31)26-19-14-16-28(17-15-19)20(29)13-12-18-10-8-7-9-11-18/h7-11,19,21H,12-17H2,1-6H3,(H2,26,27,31)
InChIKeyFHTNWUZUNGJCQU-UHFFFAOYSA-N
MW429.61 g/mol
LogP3.94
Rot. Bonds6

About 1-[1-(3-phenylpropanoyl)piperidin-4-yl]-3-(2,2,5,5-tetramethyl-4-oxohexan-3-yl)urea

1-[1-(3-phenylpropanoyl)piperidin-4-yl]-3-(2,2,5,5-tetramethyl-4-oxohexan-3-yl)urea (PubChem CID 58363580) has the molecular formula C25H39N3O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is 1-[1-(3-phenylpropanoyl)piperidin-4-yl]-3-(2,2,5,5-tetramethyl-4-oxohexan-3-yl)urea.

Molecular Properties

Compound Name1-[1-(3-phenylpropanoyl)piperidin-4-yl]-3-(2,2,5,5-tetramethyl-4-oxohexan-3-yl)urea
PubChem CID58363580
Molecular FormulaC25H39N3O3
Molecular Weight429.61 g/mol
Exact Mass429.30
IUPAC Name1-[1-(3-phenylpropanoyl)piperidin-4-yl]-3-(2,2,5,5-tetramethyl-4-oxohexan-3-yl)urea
SMILESCC(C)(C)C(=O)C(NC(=O)NC1CCN(C(=O)CCc2ccccc2)CC1)C(C)(C)C
InChIInChI=1S/C25H39N3O3/c1-24(2,3)21(22(30)25(4,5)6)27-23(31)26-19-14-16-28(17-15-19)20(29)13-12-18-10-8-7-9-11-18/h7-11,19,21H,12-17H2,1-6H3,(H2,26,27,31)
InChIKeyFHTNWUZUNGJCQU-UHFFFAOYSA-N
XLogP3.94
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[1-(3-phenylpropanoyl)piperidin-4-yl]-3-(2,2,5,5-tetramethyl-4-oxohexan-3-yl)urea with MolForge

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Related Compounds

(2R)-2-amino-N-[1-(3-phenylpropanoyl)piperidin-4-yl]propanamide
CID 119295787
2,2,2-trifluoro-N-[1-(3-phenylpropanoyl)piperidin-4-yl]acetamide
CID 108548737
N-[1-(3-phenylpropanoyl)piperidin-4-yl]cyclopropanecarboxamide
CID 110820836
N-[1-(3-chloropropanoyl)piperidin-4-yl]-3-phenylpropanamide
CID 108561867
N-[1-(3-phenylpropanoyl)piperidin-4-yl]prop-2-enamide
CID 166406035
2-amino-3-methoxy-N-[1-(3-phenylpropanoyl)piperidin-4-yl]propanamide;hydrochloride
CID 120986204
1-[3-(methylamino)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 81425109
2-chloroethyl N-[1-(3-phenylpropanoyl)piperidin-4-yl]carbamate
CID 108566100
ethyl 4-oxo-4-[[1-(3-phenylpropanoyl)piperidin-4-yl]amino]butanoate
CID 108566087
1-[1-(3-phenoxypropanoyl)piperidin-4-yl]-3-propan-2-ylurea
CID 110820909
1-[3-(methylsulfamoyl)phenyl]-3-[1-(3-phenylpropanoyl)piperidin-4-yl]urea
CID 47041937
1-amino-N-[1-(3-phenylpropanoyl)piperidin-4-yl]cyclopentane-1-carboxamide
CID 119295785

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-phenylpropanoyl)piperidin-4-yl]-3-(2,2,5,5-tetramethyl-4-oxohexan-3-yl)urea?
The IUPAC name of 1-[1-(3-phenylpropanoyl)piperidin-4-yl]-3-(2,2,5,5-tetramethyl-4-oxohexan-3-yl)urea (CID 58363580) is 1-[1-(3-phenylpropanoyl)piperidin-4-yl]-3-(2,2,5,5-tetramethyl-4-oxohexan-3-yl)urea.
What is the SMILES notation for 1-[1-(3-phenylpropanoyl)piperidin-4-yl]-3-(2,2,5,5-tetramethyl-4-oxohexan-3-yl)urea?
The canonical SMILES for 1-[1-(3-phenylpropanoyl)piperidin-4-yl]-3-(2,2,5,5-tetramethyl-4-oxohexan-3-yl)urea is CC(C)(C)C(=O)C(NC(=O)NC1CCN(C(=O)CCc2ccccc2)CC1)C(C)(C)C.
What is the InChIKey of 1-[1-(3-phenylpropanoyl)piperidin-4-yl]-3-(2,2,5,5-tetramethyl-4-oxohexan-3-yl)urea?
The InChIKey is FHTNWUZUNGJCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O3/c1-24(2,3)21(22(30)25(4,5)6)27-23(31)26-19-14-16-28(17-15-19)20(29)13-12-18-10-8-7-9-11-18/h7-11,19,21H,12-17H2,1-6H3,(H2,26,27,31).
What are the key properties of 1-[1-(3-phenylpropanoyl)piperidin-4-yl]-3-(2,2,5,5-tetramethyl-4-oxohexan-3-yl)urea?
1-[1-(3-phenylpropanoyl)piperidin-4-yl]-3-(2,2,5,5-tetramethyl-4-oxohexan-3-yl)urea has a molecular weight of 429.61 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-phenylpropanoyl)piperidin-4-yl]-3-(2,2,5,5-tetramethyl-4-oxohexan-3-yl)urea is sourced from PubChem (CID 58363580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).