1-benzyl-3-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]urea

C25H29N3O2 — CID 19958476

IUPAC1-benzyl-3-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]urea
SMILESO=C(NCc1ccccc1)NC(Cc1ccccc1)C(O)CNCc1ccccc1
InChIInChI=1S/C25H29N3O2/c29-24(19-26-17-21-12-6-2-7-13-21)23(16-20-10-4-1-5-11-20)28-25(30)27-18-22-14-8-3-9-15-22/h1-15,23-24,26,29H,16-19H2,(H2,27,28,30)
InChIKeyLLJJDIXRLOJXKF-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.25
Rot. Bonds10

About 1-benzyl-3-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]urea

1-benzyl-3-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]urea (PubChem CID 19958476) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 1-benzyl-3-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]urea
PubChem CID19958476
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name1-benzyl-3-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]urea
SMILESO=C(NCc1ccccc1)NC(Cc1ccccc1)C(O)CNCc1ccccc1
InChIInChI=1S/C25H29N3O2/c29-24(19-26-17-21-12-6-2-7-13-21)23(16-20-10-4-1-5-11-20)28-25(30)27-18-22-14-8-3-9-15-22/h1-15,23-24,26,29H,16-19H2,(H2,27,28,30)
InChIKeyLLJJDIXRLOJXKF-UHFFFAOYSA-N
XLogP3.25
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]urea?
The IUPAC name of 1-benzyl-3-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]urea (CID 19958476) is 1-benzyl-3-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]urea.
What is the SMILES notation for 1-benzyl-3-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]urea?
The canonical SMILES for 1-benzyl-3-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]urea is O=C(NCc1ccccc1)NC(Cc1ccccc1)C(O)CNCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]urea?
The InChIKey is LLJJDIXRLOJXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c29-24(19-26-17-21-12-6-2-7-13-21)23(16-20-10-4-1-5-11-20)28-25(30)27-18-22-14-8-3-9-15-22/h1-15,23-24,26,29H,16-19H2,(H2,27,28,30).
What are the key properties of 1-benzyl-3-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]urea?
1-benzyl-3-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]urea has a molecular weight of 403.53 g/mol, XLogP of 3.25, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]urea is sourced from PubChem (CID 19958476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).