1-cycloheptyl-3-[4-(dimethylamino)phenyl]-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea;hydrochloride

C27H38ClN3O — CID 19785673

About 1-cycloheptyl-3-[4-(dimethylamino)phenyl]-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea;hydrochloride

1-cycloheptyl-3-[4-(dimethylamino)phenyl]-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea;hydrochloride (PubChem CID 19785673) has the molecular formula C27H38ClN3O and a molecular weight of 456.07 g/mol. Its IUPAC name is 1-cycloheptyl-3-[4-(dimethylamino)phenyl]-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea;hydrochloride.

Molecular Properties

• Compound Name: 1-cycloheptyl-3-[4-(dimethylamino)phenyl]-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea;hydrochloride
• PubChem CID: 19785673
• Molecular Formula: C27H38ClN3O
• Molecular Weight: 456.07 g/mol
• Exact Mass: 455.27
• IUPAC Name: 1-cycloheptyl-3-[4-(dimethylamino)phenyl]-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea;hydrochloride
• SMILES: CN(C)c1ccc(NC(=O)N(C2CCCCCC2)C2CCCCc3ccccc32)cc1.Cl
• InChI: InChI=1S/C27H37N3O.ClH/c1-29(2)23-19-17-22(18-20-23)28-27(31)30(24-13-5-3-4-6-14-24)26-16-10-8-12-21-11-7-9-15-25(21)26;/h7,9,11,15,17-20,24,26H,3-6,8,10,12-14,16H2,1-2H3,(H,28,31);1H
• InChIKey: ISWRJDGYPMVMFY-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.07
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-[4-(dimethylamino)phenyl]-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea;hydrochloride?

The IUPAC name of 1-cycloheptyl-3-[4-(dimethylamino)phenyl]-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea;hydrochloride (CID 19785673) is 1-cycloheptyl-3-[4-(dimethylamino)phenyl]-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea;hydrochloride.

What is the SMILES notation for 1-cycloheptyl-3-[4-(dimethylamino)phenyl]-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea;hydrochloride?

The canonical SMILES for 1-cycloheptyl-3-[4-(dimethylamino)phenyl]-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea;hydrochloride is CN(C)c1ccc(NC(=O)N(C2CCCCCC2)C2CCCCc3ccccc32)cc1.Cl.

What is the InChIKey of 1-cycloheptyl-3-[4-(dimethylamino)phenyl]-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea;hydrochloride?

The InChIKey is ISWRJDGYPMVMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O.ClH/c1-29(2)23-19-17-22(18-20-23)28-27(31)30(24-13-5-3-4-6-14-24)26-16-10-8-12-21-11-7-9-15-25(21)26;/h7,9,11,15,17-20,24,26H,3-6,8,10,12-14,16H2,1-2H3,(H,28,31);1H.

What are the key properties of 1-cycloheptyl-3-[4-(dimethylamino)phenyl]-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea;hydrochloride?

1-cycloheptyl-3-[4-(dimethylamino)phenyl]-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea;hydrochloride has a molecular weight of 456.07 g/mol, XLogP of 7.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cycloheptyl-3-[4-(dimethylamino)phenyl]-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea;hydrochloride is sourced from PubChem (CID 19785673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).