1-(4-tert-butylphenyl)-3-[1-(2-methylbutanoyl)piperidin-4-yl]urea

C21H33N3O2 — CID 71678169

IUPAC1-(4-tert-butylphenyl)-3-[1-(2-methylbutanoyl)piperidin-4-yl]urea
SMILESCCC(C)C(=O)N1CCC(NC(=O)Nc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H33N3O2/c1-6-15(2)19(25)24-13-11-18(12-14-24)23-20(26)22-17-9-7-16(8-10-17)21(3,4)5/h7-10,15,18H,6,11-14H2,1-5H3,(H2,22,23,26)
InChIKeyFABHFBAYMRVPMH-UHFFFAOYSA-N
MW359.51 g/mol
LogP4.14
Rot. Bonds4

About 1-(4-tert-butylphenyl)-3-[1-(2-methylbutanoyl)piperidin-4-yl]urea

1-(4-tert-butylphenyl)-3-[1-(2-methylbutanoyl)piperidin-4-yl]urea (PubChem CID 71678169) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[1-(2-methylbutanoyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[1-(2-methylbutanoyl)piperidin-4-yl]urea
PubChem CID71678169
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name1-(4-tert-butylphenyl)-3-[1-(2-methylbutanoyl)piperidin-4-yl]urea
SMILESCCC(C)C(=O)N1CCC(NC(=O)Nc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H33N3O2/c1-6-15(2)19(25)24-13-11-18(12-14-24)23-20(26)22-17-9-7-16(8-10-17)21(3,4)5/h7-10,15,18H,6,11-14H2,1-5H3,(H2,22,23,26)
InChIKeyFABHFBAYMRVPMH-UHFFFAOYSA-N
XLogP4.14
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 36679
Monodesmethylisoproturon
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1-(Biphenyl-4-yl)-3-(4-(piperidin-1-yl)butyl)urea
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CID 47379737
1-(1-Propionylpiperidin-4-yl)-3-m-tolylurea
CID 49782798
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8-(4-Isopropyl-cyclohexyl)-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-one
CID 9885005
1-[1-(3-Methyl-butyryl)-piperidin-4-yl]-3-(4-trifluoromethyl-phenyl)-urea
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1-(1-Cyclopropanecarbonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 45889074

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[1-(2-methylbutanoyl)piperidin-4-yl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[1-(2-methylbutanoyl)piperidin-4-yl]urea (CID 71678169) is 1-(4-tert-butylphenyl)-3-[1-(2-methylbutanoyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[1-(2-methylbutanoyl)piperidin-4-yl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[1-(2-methylbutanoyl)piperidin-4-yl]urea is CCC(C)C(=O)N1CCC(NC(=O)Nc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[1-(2-methylbutanoyl)piperidin-4-yl]urea?
The InChIKey is FABHFBAYMRVPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-6-15(2)19(25)24-13-11-18(12-14-24)23-20(26)22-17-9-7-16(8-10-17)21(3,4)5/h7-10,15,18H,6,11-14H2,1-5H3,(H2,22,23,26).
What are the key properties of 1-(4-tert-butylphenyl)-3-[1-(2-methylbutanoyl)piperidin-4-yl]urea?
1-(4-tert-butylphenyl)-3-[1-(2-methylbutanoyl)piperidin-4-yl]urea has a molecular weight of 359.51 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[1-(2-methylbutanoyl)piperidin-4-yl]urea is sourced from PubChem (CID 71678169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).