N-[(5-amino-2-chlorophenyl)methyl]-2-cycloheptyl-N-methylacetamide

C₁₇H₂₅ClN₂O — CID 114457040

About N-[(5-amino-2-chlorophenyl)methyl]-2-cycloheptyl-N-methylacetamide

N-[(5-amino-2-chlorophenyl)methyl]-2-cycloheptyl-N-methylacetamide (PubChem CID 114457040) has the molecular formula C₁₇H₂₅ClN₂O and a molecular weight of 308.85 g/mol. Its IUPAC name is N-[(5-amino-2-chlorophenyl)methyl]-2-cycloheptyl-N-methylacetamide.

Molecular Properties

• Compound Name: N-[(5-amino-2-chlorophenyl)methyl]-2-cycloheptyl-N-methylacetamide
• PubChem CID: 114457040
• Molecular Formula: C₁₇H₂₅ClN₂O
• Molecular Weight: 308.85 g/mol
• Exact Mass: 308.17
• IUPAC Name: N-[(5-amino-2-chlorophenyl)methyl]-2-cycloheptyl-N-methylacetamide
• SMILES: CN(Cc1cc(N)ccc1Cl)C(=O)CC1CCCCCC1
• InChI: InChI=1S/C17H25ClN2O/c1-20(12-14-11-15(19)8-9-16(14)18)17(21)10-13-6-4-2-3-5-7-13/h8-9,11,13H,2-7,10,12,19H2,1H3
• InChIKey: OTRFOKLAOOBKDA-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 46.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.85
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-2-chlorophenyl)methyl]-2-cycloheptyl-N-methylacetamide?

The IUPAC name of N-[(5-amino-2-chlorophenyl)methyl]-2-cycloheptyl-N-methylacetamide (CID 114457040) is N-[(5-amino-2-chlorophenyl)methyl]-2-cycloheptyl-N-methylacetamide.

What is the SMILES notation for N-[(5-amino-2-chlorophenyl)methyl]-2-cycloheptyl-N-methylacetamide?

The canonical SMILES for N-[(5-amino-2-chlorophenyl)methyl]-2-cycloheptyl-N-methylacetamide is CN(Cc1cc(N)ccc1Cl)C(=O)CC1CCCCCC1.

What is the InChIKey of N-[(5-amino-2-chlorophenyl)methyl]-2-cycloheptyl-N-methylacetamide?

The InChIKey is OTRFOKLAOOBKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O/c1-20(12-14-11-15(19)8-9-16(14)18)17(21)10-13-6-4-2-3-5-7-13/h8-9,11,13H,2-7,10,12,19H2,1H3.

What are the key properties of N-[(5-amino-2-chlorophenyl)methyl]-2-cycloheptyl-N-methylacetamide?

N-[(5-amino-2-chlorophenyl)methyl]-2-cycloheptyl-N-methylacetamide has a molecular weight of 308.85 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-amino-2-chlorophenyl)methyl]-2-cycloheptyl-N-methylacetamide is sourced from PubChem (CID 114457040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 114457040 — identifiers, structure, computed properties (public domain)

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