1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(3-methoxyphenyl)urea

C28H33N3O3 — CID 11015975

IUPAC1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccccc2C(O)CN2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C28H33N3O3/c1-34-24-11-7-10-23(19-24)29-28(33)30-26-13-6-5-12-25(26)27(32)20-31-16-14-22(15-17-31)18-21-8-3-2-4-9-21/h2-13,19,22,27,32H,14-18,20H2,1H3,(H2,29,30,33)
InChIKeyPXKUWXKCLMVULX-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.33
Rot. Bonds8

About 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(3-methoxyphenyl)urea

1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(3-methoxyphenyl)urea (PubChem CID 11015975) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(3-methoxyphenyl)urea
PubChem CID11015975
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccccc2C(O)CN2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C28H33N3O3/c1-34-24-11-7-10-23(19-24)29-28(33)30-26-13-6-5-12-25(26)27(32)20-31-16-14-22(15-17-31)18-21-8-3-2-4-9-21/h2-13,19,22,27,32H,14-18,20H2,1H3,(H2,29,30,33)
InChIKeyPXKUWXKCLMVULX-UHFFFAOYSA-N
XLogP5.33
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(3-methoxyphenyl)urea (CID 11015975) is 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)Nc2ccccc2C(O)CN2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(3-methoxyphenyl)urea?
The InChIKey is PXKUWXKCLMVULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-34-24-11-7-10-23(19-24)29-28(33)30-26-13-6-5-12-25(26)27(32)20-31-16-14-22(15-17-31)18-21-8-3-2-4-9-21/h2-13,19,22,27,32H,14-18,20H2,1H3,(H2,29,30,33).
What are the key properties of 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(3-methoxyphenyl)urea?
1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(3-methoxyphenyl)urea has a molecular weight of 459.59 g/mol, XLogP of 5.33, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 11015975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).