1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea

C29H31N3O2 — CID 135576654

About 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea

1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea (PubChem CID 135576654) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea.

Molecular Properties

• Compound Name: 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea
• PubChem CID: 135576654
• Molecular Formula: C29H31N3O2
• Molecular Weight: 453.59 g/mol
• Exact Mass: 453.24
• IUPAC Name: 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea
• SMILES: Cc1ccc(C23CC4CC(CC(NC(=O)N/N=C/c5c(O)ccc6ccccc56)(C4)C2)C3)cc1
• InChI: InChI=1S/C29H31N3O2/c1-19-6-9-23(10-7-19)28-13-20-12-21(14-28)16-29(15-20,18-28)31-27(34)32-30-17-25-24-5-3-2-4-22(24)8-11-26(25)33/h2-11,17,20-21,33H,12-16,18H2,1H3,(H2,31,32,34)/b30-17+
• InChIKey: ATQFPHRTURPXAZ-OCSSWDANSA-N
• XLogP: 5.78
• TPSA: 73.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.59
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea?

The IUPAC name of 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea (CID 135576654) is 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea.

What is the SMILES notation for 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea?

The canonical SMILES for 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea is Cc1ccc(C23CC4CC(CC(NC(=O)N/N=C/c5c(O)ccc6ccccc56)(C4)C2)C3)cc1.

What is the InChIKey of 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea?

The InChIKey is ATQFPHRTURPXAZ-OCSSWDANSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-19-6-9-23(10-7-19)28-13-20-12-21(14-28)16-29(15-20,18-28)31-27(34)32-30-17-25-24-5-3-2-4-22(24)8-11-26(25)33/h2-11,17,20-21,33H,12-16,18H2,1H3,(H2,31,32,34)/b30-17+.

What are the key properties of 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea?

1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea has a molecular weight of 453.59 g/mol, XLogP of 5.78, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea is sourced from PubChem (CID 135576654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).