2-(4-chloro-2-methylphenoxy)-N-(heptylideneamino)propanamide

C17H25ClN2O2 — CID 4233087

IUPAC2-(4-chloro-2-methylphenoxy)-N-(heptylideneamino)propanamide
SMILESCCCCCCC=NNC(=O)C(C)Oc1ccc(Cl)cc1C
InChIInChI=1S/C17H25ClN2O2/c1-4-5-6-7-8-11-19-20-17(21)14(3)22-16-10-9-15(18)12-13(16)2/h9-12,14H,4-8H2,1-3H3,(H,20,21)
InChIKeyXIBHHBLUWVSWAS-UHFFFAOYSA-N
MW324.85 g/mol
LogP4.49
Rot. Bonds9

About 2-(4-chloro-2-methylphenoxy)-N-(heptylideneamino)propanamide

2-(4-chloro-2-methylphenoxy)-N-(heptylideneamino)propanamide (PubChem CID 4233087) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-N-(heptylideneamino)propanamide.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-N-(heptylideneamino)propanamide
PubChem CID4233087
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Name2-(4-chloro-2-methylphenoxy)-N-(heptylideneamino)propanamide
SMILESCCCCCCC=NNC(=O)C(C)Oc1ccc(Cl)cc1C
InChIInChI=1S/C17H25ClN2O2/c1-4-5-6-7-8-11-19-20-17(21)14(3)22-16-10-9-15(18)12-13(16)2/h9-12,14H,4-8H2,1-3H3,(H,20,21)
InChIKeyXIBHHBLUWVSWAS-UHFFFAOYSA-N
XLogP4.49
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-chloro-2-methylphenoxy)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]propanamide
CID 7036505
(2S)-N-[(Z)-(5-bromofuran-2-yl)methylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide
CID 5436558
5-chloro-N-(heptylideneamino)-2-methoxybenzamide
CID 4192386
2-(4-chloro-2-methylphenoxy)-N-(3-methylbutan-2-ylideneamino)propanamide
CID 4165286
2-(4-chloro-2-methylphenoxy)propanoic acid;methyl(trioctyl)azanium;chloride
CID 67127245
ethyl 2-[2-(4-chloro-2-methylphenoxy)propanoylamino]propanoate
CID 47494461
(2R)-N-[(2S)-butan-2-yl]-2-(4-chloro-2-methylphenoxy)propanamide
CID 10516151
2-(4-chloro-2-methylphenoxy)-N-(cyclopropylmethyl)propanamide
CID 86921283
2-(4-chloro-2-methylphenoxy)-N-[1-(2-hydroxyphenyl)propylideneamino]propanamide
CID 4139864
(2S)-2-(4-chloro-2-methylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 136757836
2-(4-chloro-2-methylphenoxy)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide
CID 135606908
2-(2,4-dichlorophenoxy)-N-dodecylpropanamide
CID 4582803

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-(heptylideneamino)propanamide?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-(heptylideneamino)propanamide (CID 4233087) is 2-(4-chloro-2-methylphenoxy)-N-(heptylideneamino)propanamide.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-N-(heptylideneamino)propanamide?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-N-(heptylideneamino)propanamide is CCCCCCC=NNC(=O)C(C)Oc1ccc(Cl)cc1C.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-N-(heptylideneamino)propanamide?
The InChIKey is XIBHHBLUWVSWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2/c1-4-5-6-7-8-11-19-20-17(21)14(3)22-16-10-9-15(18)12-13(16)2/h9-12,14H,4-8H2,1-3H3,(H,20,21).
What are the key properties of 2-(4-chloro-2-methylphenoxy)-N-(heptylideneamino)propanamide?
2-(4-chloro-2-methylphenoxy)-N-(heptylideneamino)propanamide has a molecular weight of 324.85 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-N-(heptylideneamino)propanamide is sourced from PubChem (CID 4233087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).