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

C17H22ClN3O2 — CID 3148047

IUPAC4-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)NCCCn1ccnc1
InChIInChI=1S/C17H22ClN3O2/c1-14-12-15(18)5-6-16(14)23-11-2-4-17(22)20-7-3-9-21-10-8-19-13-21/h5-6,8,10,12-13H,2-4,7,9,11H2,1H3,(H,20,22)
InChIKeyCEPAVIOSROCKMU-UHFFFAOYSA-N
MW335.84 g/mol
LogP3.21
Rot. Bonds9

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

4-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)butanamide (PubChem CID 3148047) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)butanamide.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)butanamide
PubChem CID3148047
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Name4-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)NCCCn1ccnc1
InChIInChI=1S/C17H22ClN3O2/c1-14-12-15(18)5-6-16(14)23-11-2-4-17(22)20-7-3-9-21-10-8-19-13-21/h5-6,8,10,12-13H,2-4,7,9,11H2,1H3,(H,20,22)
InChIKeyCEPAVIOSROCKMU-UHFFFAOYSA-N
XLogP3.21
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 53.21
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 4-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)butanamide?
The IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)butanamide (CID 3148047) is 4-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)butanamide.
What is the SMILES notation for 4-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)butanamide?
The canonical SMILES for 4-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)butanamide is Cc1cc(Cl)ccc1OCCCC(=O)NCCCn1ccnc1.
What is the InChIKey of 4-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)butanamide?
The InChIKey is CEPAVIOSROCKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-14-12-15(18)5-6-16(14)23-11-2-4-17(22)20-7-3-9-21-10-8-19-13-21/h5-6,8,10,12-13H,2-4,7,9,11H2,1H3,(H,20,22).
What are the key properties of 4-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)butanamide?
4-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)butanamide has a molecular weight of 335.84 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)butanamide is sourced from PubChem (CID 3148047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).