1-(benzylideneamino)-3-[3-(4-methylphenyl)-1-adamantyl]urea

C25H29N3O — CID 3363317

IUPAC1-(benzylideneamino)-3-[3-(4-methylphenyl)-1-adamantyl]urea
SMILESCc1ccc(C23CC4CC(CC(NC(=O)NN=Cc5ccccc5)(C4)C2)C3)cc1
InChIInChI=1S/C25H29N3O/c1-18-7-9-22(10-8-18)24-12-20-11-21(13-24)15-25(14-20,17-24)27-23(29)28-26-16-19-5-3-2-4-6-19/h2-10,16,20-21H,11-15,17H2,1H3,(H2,27,28,29)
InChIKeyIHIKDSLTLXHJFK-UHFFFAOYSA-N
MW387.53 g/mol
LogP4.92
Rot. Bonds4

About 1-(benzylideneamino)-3-[3-(4-methylphenyl)-1-adamantyl]urea

1-(benzylideneamino)-3-[3-(4-methylphenyl)-1-adamantyl]urea (PubChem CID 3363317) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is 1-(benzylideneamino)-3-[3-(4-methylphenyl)-1-adamantyl]urea.

Molecular Properties

Compound Name1-(benzylideneamino)-3-[3-(4-methylphenyl)-1-adamantyl]urea
PubChem CID3363317
Molecular FormulaC25H29N3O
Molecular Weight387.53 g/mol
Exact Mass387.23
IUPAC Name1-(benzylideneamino)-3-[3-(4-methylphenyl)-1-adamantyl]urea
SMILESCc1ccc(C23CC4CC(CC(NC(=O)NN=Cc5ccccc5)(C4)C2)C3)cc1
InChIInChI=1S/C25H29N3O/c1-18-7-9-22(10-8-18)24-12-20-11-21(13-24)15-25(14-20,17-24)27-23(29)28-26-16-19-5-3-2-4-6-19/h2-10,16,20-21H,11-15,17H2,1H3,(H2,27,28,29)
InChIKeyIHIKDSLTLXHJFK-UHFFFAOYSA-N
XLogP4.92
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzylideneamino)-3-[3-(4-methylphenyl)-1-adamantyl]urea?
The IUPAC name of 1-(benzylideneamino)-3-[3-(4-methylphenyl)-1-adamantyl]urea (CID 3363317) is 1-(benzylideneamino)-3-[3-(4-methylphenyl)-1-adamantyl]urea.
What is the SMILES notation for 1-(benzylideneamino)-3-[3-(4-methylphenyl)-1-adamantyl]urea?
The canonical SMILES for 1-(benzylideneamino)-3-[3-(4-methylphenyl)-1-adamantyl]urea is Cc1ccc(C23CC4CC(CC(NC(=O)NN=Cc5ccccc5)(C4)C2)C3)cc1.
What is the InChIKey of 1-(benzylideneamino)-3-[3-(4-methylphenyl)-1-adamantyl]urea?
The InChIKey is IHIKDSLTLXHJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O/c1-18-7-9-22(10-8-18)24-12-20-11-21(13-24)15-25(14-20,17-24)27-23(29)28-26-16-19-5-3-2-4-6-19/h2-10,16,20-21H,11-15,17H2,1H3,(H2,27,28,29).
What are the key properties of 1-(benzylideneamino)-3-[3-(4-methylphenyl)-1-adamantyl]urea?
1-(benzylideneamino)-3-[3-(4-methylphenyl)-1-adamantyl]urea has a molecular weight of 387.53 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylideneamino)-3-[3-(4-methylphenyl)-1-adamantyl]urea is sourced from PubChem (CID 3363317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).