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

C27H31N3O2 — CID 11732727

IUPAC1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccccc1C(O)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H31N3O2/c31-26(20-30-17-15-22(16-18-30)19-21-9-3-1-4-10-21)24-13-7-8-14-25(24)29-27(32)28-23-11-5-2-6-12-23/h1-14,22,26,31H,15-20H2,(H2,28,29,32)
InChIKeyMDINXBRCQYXZRD-UHFFFAOYSA-N
MW429.56 g/mol
LogP5.32
Rot. Bonds7

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

1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-phenylurea (PubChem CID 11732727) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-phenylurea
PubChem CID11732727
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccccc1C(O)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H31N3O2/c31-26(20-30-17-15-22(16-18-30)19-21-9-3-1-4-10-21)24-13-7-8-14-25(24)29-27(32)28-23-11-5-2-6-12-23/h1-14,22,26,31H,15-20H2,(H2,28,29,32)
InChIKeyMDINXBRCQYXZRD-UHFFFAOYSA-N
XLogP5.32
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-phenylurea (CID 11732727) is 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccccc1C(O)CN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-phenylurea?
The InChIKey is MDINXBRCQYXZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c31-26(20-30-17-15-22(16-18-30)19-21-9-3-1-4-10-21)24-13-7-8-14-25(24)29-27(32)28-23-11-5-2-6-12-23/h1-14,22,26,31H,15-20H2,(H2,28,29,32).
What are the key properties of 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-phenylurea?
1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-phenylurea has a molecular weight of 429.56 g/mol, XLogP of 5.32, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-phenylurea is sourced from PubChem (CID 11732727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).