1-[1-(4-methylbenzoyl)piperidin-4-yl]-3-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)urea

C27H33N3O2 — CID 154860556

IUPAC1-[1-(4-methylbenzoyl)piperidin-4-yl]-3-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)urea
SMILESCc1ccc(C(=O)N2CCC(NC(=O)NC3C4CCC3Cc3ccccc3C4)CC2)cc1
InChIInChI=1S/C27H33N3O2/c1-18-6-8-19(9-7-18)26(31)30-14-12-24(13-15-30)28-27(32)29-25-22-10-11-23(25)17-21-5-3-2-4-20(21)16-22/h2-9,22-25H,10-17H2,1H3,(H2,28,29,32)
InChIKeyXDILXFOVOMUNOT-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.09
Rot. Bonds3

About 1-[1-(4-methylbenzoyl)piperidin-4-yl]-3-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)urea

1-[1-(4-methylbenzoyl)piperidin-4-yl]-3-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)urea (PubChem CID 154860556) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 1-[1-(4-methylbenzoyl)piperidin-4-yl]-3-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)urea.

Molecular Properties

Compound Name1-[1-(4-methylbenzoyl)piperidin-4-yl]-3-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)urea
PubChem CID154860556
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name1-[1-(4-methylbenzoyl)piperidin-4-yl]-3-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)urea
SMILESCc1ccc(C(=O)N2CCC(NC(=O)NC3C4CCC3Cc3ccccc3C4)CC2)cc1
InChIInChI=1S/C27H33N3O2/c1-18-6-8-19(9-7-18)26(31)30-14-12-24(13-15-30)28-27(32)29-25-22-10-11-23(25)17-21-5-3-2-4-20(21)16-22/h2-9,22-25H,10-17H2,1H3,(H2,28,29,32)
InChIKeyXDILXFOVOMUNOT-UHFFFAOYSA-N
XLogP4.09
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylbenzoyl)piperidin-4-yl]-3-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)urea?
The IUPAC name of 1-[1-(4-methylbenzoyl)piperidin-4-yl]-3-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)urea (CID 154860556) is 1-[1-(4-methylbenzoyl)piperidin-4-yl]-3-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)urea.
What is the SMILES notation for 1-[1-(4-methylbenzoyl)piperidin-4-yl]-3-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)urea?
The canonical SMILES for 1-[1-(4-methylbenzoyl)piperidin-4-yl]-3-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)urea is Cc1ccc(C(=O)N2CCC(NC(=O)NC3C4CCC3Cc3ccccc3C4)CC2)cc1.
What is the InChIKey of 1-[1-(4-methylbenzoyl)piperidin-4-yl]-3-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)urea?
The InChIKey is XDILXFOVOMUNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-18-6-8-19(9-7-18)26(31)30-14-12-24(13-15-30)28-27(32)29-25-22-10-11-23(25)17-21-5-3-2-4-20(21)16-22/h2-9,22-25H,10-17H2,1H3,(H2,28,29,32).
What are the key properties of 1-[1-(4-methylbenzoyl)piperidin-4-yl]-3-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)urea?
1-[1-(4-methylbenzoyl)piperidin-4-yl]-3-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)urea has a molecular weight of 431.58 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylbenzoyl)piperidin-4-yl]-3-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)urea is sourced from PubChem (CID 154860556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).