2-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)propanamide

C16H20ClN3O2 — CID 3310979

IUPAC2-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)propanamide
SMILESCc1cc(Cl)ccc1OC(C)C(=O)NCCCn1ccnc1
InChIInChI=1S/C16H20ClN3O2/c1-12-10-14(17)4-5-15(12)22-13(2)16(21)19-6-3-8-20-9-7-18-11-20/h4-5,7,9-11,13H,3,6,8H2,1-2H3,(H,19,21)
InChIKeyVNZYABYYGYHWKX-UHFFFAOYSA-N
MW321.81 g/mol
LogP2.82
Rot. Bonds7

About 2-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)propanamide

2-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)propanamide (PubChem CID 3310979) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)propanamide.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)propanamide
PubChem CID3310979
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name2-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)propanamide
SMILESCc1cc(Cl)ccc1OC(C)C(=O)NCCCn1ccnc1
InChIInChI=1S/C16H20ClN3O2/c1-12-10-14(17)4-5-15(12)22-13(2)16(21)19-6-3-8-20-9-7-18-11-20/h4-5,7,9-11,13H,3,6,8H2,1-2H3,(H,19,21)
InChIKeyVNZYABYYGYHWKX-UHFFFAOYSA-N
XLogP2.82
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)propanamide?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)propanamide (CID 3310979) is 2-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)propanamide.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)propanamide?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)propanamide is Cc1cc(Cl)ccc1OC(C)C(=O)NCCCn1ccnc1.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)propanamide?
The InChIKey is VNZYABYYGYHWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-12-10-14(17)4-5-15(12)22-13(2)16(21)19-6-3-8-20-9-7-18-11-20/h4-5,7,9-11,13H,3,6,8H2,1-2H3,(H,19,21).
What are the key properties of 2-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)propanamide?
2-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)propanamide has a molecular weight of 321.81 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)propanamide is sourced from PubChem (CID 3310979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).