1-benzyl-3-[(5S,7S)-3-(4-methylphenyl)-1-adamantyl]urea

C25H30N2O — CID 98173867

IUPAC1-benzyl-3-[(5S,7S)-3-(4-methylphenyl)-1-adamantyl]urea
SMILESCc1ccc(C23C[C@@H]4C[C@H](CC(NC(=O)NCc5ccccc5)(C4)C2)C3)cc1
InChIInChI=1S/C25H30N2O/c1-18-7-9-22(10-8-18)24-12-20-11-21(13-24)15-25(14-20,17-24)27-23(28)26-16-19-5-3-2-4-6-19/h2-10,20-21H,11-17H2,1H3,(H2,26,27,28)/t20-,21-,24?,25?/m0/s1
InChIKeyOZVLHDOMIXNESC-SKGAXEKPSA-N
MW374.53 g/mol
LogP5.08
Rot. Bonds4

About 1-benzyl-3-[(5S,7S)-3-(4-methylphenyl)-1-adamantyl]urea

1-benzyl-3-[(5S,7S)-3-(4-methylphenyl)-1-adamantyl]urea (PubChem CID 98173867) has the molecular formula C25H30N2O and a molecular weight of 374.53 g/mol. Its IUPAC name is 1-benzyl-3-[(5S,7S)-3-(4-methylphenyl)-1-adamantyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[(5S,7S)-3-(4-methylphenyl)-1-adamantyl]urea
PubChem CID98173867
Molecular FormulaC25H30N2O
Molecular Weight374.53 g/mol
Exact Mass374.24
IUPAC Name1-benzyl-3-[(5S,7S)-3-(4-methylphenyl)-1-adamantyl]urea
SMILESCc1ccc(C23C[C@@H]4C[C@H](CC(NC(=O)NCc5ccccc5)(C4)C2)C3)cc1
InChIInChI=1S/C25H30N2O/c1-18-7-9-22(10-8-18)24-12-20-11-21(13-24)15-25(14-20,17-24)27-23(28)26-16-19-5-3-2-4-6-19/h2-10,20-21H,11-17H2,1H3,(H2,26,27,28)/t20-,21-,24?,25?/m0/s1
InChIKeyOZVLHDOMIXNESC-SKGAXEKPSA-N
XLogP5.08
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.53
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(5S,7S)-3-(4-methylphenyl)-1-adamantyl]urea?
The IUPAC name of 1-benzyl-3-[(5S,7S)-3-(4-methylphenyl)-1-adamantyl]urea (CID 98173867) is 1-benzyl-3-[(5S,7S)-3-(4-methylphenyl)-1-adamantyl]urea.
What is the SMILES notation for 1-benzyl-3-[(5S,7S)-3-(4-methylphenyl)-1-adamantyl]urea?
The canonical SMILES for 1-benzyl-3-[(5S,7S)-3-(4-methylphenyl)-1-adamantyl]urea is Cc1ccc(C23C[C@@H]4C[C@H](CC(NC(=O)NCc5ccccc5)(C4)C2)C3)cc1.
What is the InChIKey of 1-benzyl-3-[(5S,7S)-3-(4-methylphenyl)-1-adamantyl]urea?
The InChIKey is OZVLHDOMIXNESC-SKGAXEKPSA-N. The full InChI is InChI=1S/C25H30N2O/c1-18-7-9-22(10-8-18)24-12-20-11-21(13-24)15-25(14-20,17-24)27-23(28)26-16-19-5-3-2-4-6-19/h2-10,20-21H,11-17H2,1H3,(H2,26,27,28)/t20-,21-,24?,25?/m0/s1.
What are the key properties of 1-benzyl-3-[(5S,7S)-3-(4-methylphenyl)-1-adamantyl]urea?
1-benzyl-3-[(5S,7S)-3-(4-methylphenyl)-1-adamantyl]urea has a molecular weight of 374.53 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(5S,7S)-3-(4-methylphenyl)-1-adamantyl]urea is sourced from PubChem (CID 98173867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).