N-[2-chloro-3-(6-oxoheptyl)phenyl]-2-methylpropanamide

C17H24ClNO2 — CID 155706938

IUPACN-[2-chloro-3-(6-oxoheptyl)phenyl]-2-methylpropanamide
SMILESCC(=O)CCCCCc1cccc(NC(=O)C(C)C)c1Cl
InChIInChI=1S/C17H24ClNO2/c1-12(2)17(21)19-15-11-7-10-14(16(15)18)9-6-4-5-8-13(3)20/h7,10-12H,4-6,8-9H2,1-3H3,(H,19,21)
InChIKeyWAVLAOYXSAQZQW-UHFFFAOYSA-N
MW309.84 g/mol
LogP4.63
Rot. Bonds8

About N-[2-chloro-3-(6-oxoheptyl)phenyl]-2-methylpropanamide

N-[2-chloro-3-(6-oxoheptyl)phenyl]-2-methylpropanamide (PubChem CID 155706938) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is N-[2-chloro-3-(6-oxoheptyl)phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-chloro-3-(6-oxoheptyl)phenyl]-2-methylpropanamide
PubChem CID155706938
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC NameN-[2-chloro-3-(6-oxoheptyl)phenyl]-2-methylpropanamide
SMILESCC(=O)CCCCCc1cccc(NC(=O)C(C)C)c1Cl
InChIInChI=1S/C17H24ClNO2/c1-12(2)17(21)19-15-11-7-10-14(16(15)18)9-6-4-5-8-13(3)20/h7,10-12H,4-6,8-9H2,1-3H3,(H,19,21)
InChIKeyWAVLAOYXSAQZQW-UHFFFAOYSA-N
XLogP4.63
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[2-chloro-3-(6-oxoheptyl)phenyl]-2-methylpropanamide?
The IUPAC name of N-[2-chloro-3-(6-oxoheptyl)phenyl]-2-methylpropanamide (CID 155706938) is N-[2-chloro-3-(6-oxoheptyl)phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-chloro-3-(6-oxoheptyl)phenyl]-2-methylpropanamide?
The canonical SMILES for N-[2-chloro-3-(6-oxoheptyl)phenyl]-2-methylpropanamide is CC(=O)CCCCCc1cccc(NC(=O)C(C)C)c1Cl.
What is the InChIKey of N-[2-chloro-3-(6-oxoheptyl)phenyl]-2-methylpropanamide?
The InChIKey is WAVLAOYXSAQZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-12(2)17(21)19-15-11-7-10-14(16(15)18)9-6-4-5-8-13(3)20/h7,10-12H,4-6,8-9H2,1-3H3,(H,19,21).
What are the key properties of N-[2-chloro-3-(6-oxoheptyl)phenyl]-2-methylpropanamide?
N-[2-chloro-3-(6-oxoheptyl)phenyl]-2-methylpropanamide has a molecular weight of 309.84 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3-(6-oxoheptyl)phenyl]-2-methylpropanamide is sourced from PubChem (CID 155706938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).