1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)azepane-4-carboxamide

C17H25ClN2O2 — CID 46948656

IUPAC1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)azepane-4-carboxamide
SMILESCOCCNC(=O)C1CCCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C17H25ClN2O2/c1-22-12-9-19-17(21)14-6-4-10-20(11-8-14)13-15-5-2-3-7-16(15)18/h2-3,5,7,14H,4,6,8-13H2,1H3,(H,19,21)
InChIKeyUFTNINMKEGJRSB-UHFFFAOYSA-N
MW324.85 g/mol
LogP2.70
Rot. Bonds6

About 1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)azepane-4-carboxamide

1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)azepane-4-carboxamide (PubChem CID 46948656) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)azepane-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)azepane-4-carboxamide
PubChem CID46948656
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Name1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)azepane-4-carboxamide
SMILESCOCCNC(=O)C1CCCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C17H25ClN2O2/c1-22-12-9-19-17(21)14-6-4-10-20(11-8-14)13-15-5-2-3-7-16(15)18/h2-3,5,7,14H,4,6,8-13H2,1H3,(H,19,21)
InChIKeyUFTNINMKEGJRSB-UHFFFAOYSA-N
XLogP2.70
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)azepane-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)azepane-4-carboxamide (CID 46948656) is 1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)azepane-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)azepane-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)azepane-4-carboxamide is COCCNC(=O)C1CCCN(Cc2ccccc2Cl)CC1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)azepane-4-carboxamide?
The InChIKey is UFTNINMKEGJRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2/c1-22-12-9-19-17(21)14-6-4-10-20(11-8-14)13-15-5-2-3-7-16(15)18/h2-3,5,7,14H,4,6,8-13H2,1H3,(H,19,21).
What are the key properties of 1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)azepane-4-carboxamide?
1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)azepane-4-carboxamide has a molecular weight of 324.85 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)azepane-4-carboxamide is sourced from PubChem (CID 46948656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).