1-benzyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]urea

C18H27N3O2 — CID 47085415

IUPAC1-benzyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]urea
SMILESCC(C)CC(=O)N1CCC(NC(=O)NCc2ccccc2)CC1
InChIInChI=1S/C18H27N3O2/c1-14(2)12-17(22)21-10-8-16(9-11-21)20-18(23)19-13-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H2,19,20,23)
InChIKeySRPCTBZKNYCMAW-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.52
Rot. Bonds5

About 1-benzyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]urea

1-benzyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]urea (PubChem CID 47085415) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-benzyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]urea
PubChem CID47085415
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name1-benzyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]urea
SMILESCC(C)CC(=O)N1CCC(NC(=O)NCc2ccccc2)CC1
InChIInChI=1S/C18H27N3O2/c1-14(2)12-17(22)21-10-8-16(9-11-21)20-18(23)19-13-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H2,19,20,23)
InChIKeySRPCTBZKNYCMAW-UHFFFAOYSA-N
XLogP2.52
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(3-methylbutanoyl)piperidin-4-yl]-3-phenylurea
CID 110638001
1-[(3-cyclohexyloxyphenyl)methyl]-3-[1-(3-methylbutanoyl)piperidin-4-yl]urea
CID 86943213
1-benzyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]urea
CID 110820100
1-benzyl-3-(1-methylpiperidin-4-yl)urea
CID 11543306
(2S)-2-amino-N-[1-(3-methylbutanoyl)piperidin-4-yl]-3-phenylpropanamide
CID 119307382
1-benzyl-3-(1-ethylsulfonylpiperidin-4-yl)urea
CID 32525222
N-[1-(3-methylbutanoyl)piperidin-4-yl]-2-phenylbutanamide
CID 51093701
1-benzyl-3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]urea
CID 110874685
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[1-(3-methylbutanoyl)piperidin-4-yl]urea
CID 136580013
3-amino-2-methyl-N-[1-(3-methylbutanoyl)piperidin-4-yl]-3-phenylpropanamide
CID 119755729
N-methyl-N-[2-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]-2-oxoethyl]benzamide
CID 49492924
2-(3-fluorophenyl)-N-[1-(3-methylbutanoyl)piperidin-4-yl]acetamide
CID 51093724

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]urea?
The IUPAC name of 1-benzyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]urea (CID 47085415) is 1-benzyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-benzyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]urea?
The canonical SMILES for 1-benzyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]urea is CC(C)CC(=O)N1CCC(NC(=O)NCc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]urea?
The InChIKey is SRPCTBZKNYCMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-14(2)12-17(22)21-10-8-16(9-11-21)20-18(23)19-13-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-benzyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]urea?
1-benzyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]urea has a molecular weight of 317.43 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]urea is sourced from PubChem (CID 47085415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).