1-benzyl-3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]urea

C26H31N3O2 — CID 19958471

IUPAC1-benzyl-3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]urea
SMILESO=C(NCc1ccccc1)NC(Cc1ccccc1)C(O)CNCCc1ccccc1
InChIInChI=1S/C26H31N3O2/c30-25(20-27-17-16-21-10-4-1-5-11-21)24(18-22-12-6-2-7-13-22)29-26(31)28-19-23-14-8-3-9-15-23/h1-15,24-25,27,30H,16-20H2,(H2,28,29,31)
InChIKeyCDZOQKQMJXXTTO-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.29
Rot. Bonds11

About 1-benzyl-3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]urea

1-benzyl-3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]urea (PubChem CID 19958471) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 1-benzyl-3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]urea
PubChem CID19958471
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name1-benzyl-3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]urea
SMILESO=C(NCc1ccccc1)NC(Cc1ccccc1)C(O)CNCCc1ccccc1
InChIInChI=1S/C26H31N3O2/c30-25(20-27-17-16-21-10-4-1-5-11-21)24(18-22-12-6-2-7-13-22)29-26(31)28-19-23-14-8-3-9-15-23/h1-15,24-25,27,30H,16-20H2,(H2,28,29,31)
InChIKeyCDZOQKQMJXXTTO-UHFFFAOYSA-N
XLogP3.29
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]urea?
The IUPAC name of 1-benzyl-3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]urea (CID 19958471) is 1-benzyl-3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]urea.
What is the SMILES notation for 1-benzyl-3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]urea?
The canonical SMILES for 1-benzyl-3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]urea is O=C(NCc1ccccc1)NC(Cc1ccccc1)C(O)CNCCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]urea?
The InChIKey is CDZOQKQMJXXTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c30-25(20-27-17-16-21-10-4-1-5-11-21)24(18-22-12-6-2-7-13-22)29-26(31)28-19-23-14-8-3-9-15-23/h1-15,24-25,27,30H,16-20H2,(H2,28,29,31).
What are the key properties of 1-benzyl-3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]urea?
1-benzyl-3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]urea has a molecular weight of 417.55 g/mol, XLogP of 3.29, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]urea is sourced from PubChem (CID 19958471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).