2-(3-methylphenoxy)-N-(3-piperazin-1-ylpropyl)butanamide

C18H29N3O2 — CID 119393618

IUPAC2-(3-methylphenoxy)-N-(3-piperazin-1-ylpropyl)butanamide
SMILESCCC(Oc1cccc(C)c1)C(=O)NCCCN1CCNCC1
InChIInChI=1S/C18H29N3O2/c1-3-17(23-16-7-4-6-15(2)14-16)18(22)20-8-5-11-21-12-9-19-10-13-21/h4,6-7,14,17,19H,3,5,8-13H2,1-2H3,(H,20,22)
InChIKeyLHIGGONOHZDCEX-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.56
Rot. Bonds8

About 2-(3-methylphenoxy)-N-(3-piperazin-1-ylpropyl)butanamide

2-(3-methylphenoxy)-N-(3-piperazin-1-ylpropyl)butanamide (PubChem CID 119393618) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-N-(3-piperazin-1-ylpropyl)butanamide.

Molecular Properties

Compound Name2-(3-methylphenoxy)-N-(3-piperazin-1-ylpropyl)butanamide
PubChem CID119393618
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name2-(3-methylphenoxy)-N-(3-piperazin-1-ylpropyl)butanamide
SMILESCCC(Oc1cccc(C)c1)C(=O)NCCCN1CCNCC1
InChIInChI=1S/C18H29N3O2/c1-3-17(23-16-7-4-6-15(2)14-16)18(22)20-8-5-11-21-12-9-19-10-13-21/h4,6-7,14,17,19H,3,5,8-13H2,1-2H3,(H,20,22)
InChIKeyLHIGGONOHZDCEX-UHFFFAOYSA-N
XLogP1.56
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[3-(azepan-1-yl)propyl]-2-(3-methylphenoxy)butanamide
CID 30399469
(2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methylphenoxy)butanamide
CID 92684252
2-(2-chlorophenoxy)-N-(3-piperazin-1-ylpropyl)butanamide;hydrochloride
CID 119393611
(2R)-2-(3-chlorophenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 28564718
(2R)-2-(2,5-dimethylphenoxy)-N-(3-pyrrolidin-1-ylpropyl)butanamide
CID 30386789
(2S)-2-(2,5-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 93486474
(2R)-2-(3-methylphenoxy)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide
CID 99818310
6-[2-(3-methylphenoxy)butanoylamino]hexanoic acid
CID 119352114
(2S)-2-(3-methylphenoxy)-N-[3-(4-methylphenyl)propyl]butanamide
CID 92681450
2-phenoxy-N-(3-piperazin-1-ylpropyl)propanamide
CID 119394204
N-(3-methylbutyl)-2-(3-methylphenoxy)butanamide
CID 46764187
2-(3,4-dimethylphenoxy)-N-(3-morpholin-4-ylpropyl)butanamide
CID 43916472

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-N-(3-piperazin-1-ylpropyl)butanamide?
The IUPAC name of 2-(3-methylphenoxy)-N-(3-piperazin-1-ylpropyl)butanamide (CID 119393618) is 2-(3-methylphenoxy)-N-(3-piperazin-1-ylpropyl)butanamide.
What is the SMILES notation for 2-(3-methylphenoxy)-N-(3-piperazin-1-ylpropyl)butanamide?
The canonical SMILES for 2-(3-methylphenoxy)-N-(3-piperazin-1-ylpropyl)butanamide is CCC(Oc1cccc(C)c1)C(=O)NCCCN1CCNCC1.
What is the InChIKey of 2-(3-methylphenoxy)-N-(3-piperazin-1-ylpropyl)butanamide?
The InChIKey is LHIGGONOHZDCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-3-17(23-16-7-4-6-15(2)14-16)18(22)20-8-5-11-21-12-9-19-10-13-21/h4,6-7,14,17,19H,3,5,8-13H2,1-2H3,(H,20,22).
What are the key properties of 2-(3-methylphenoxy)-N-(3-piperazin-1-ylpropyl)butanamide?
2-(3-methylphenoxy)-N-(3-piperazin-1-ylpropyl)butanamide has a molecular weight of 319.45 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-N-(3-piperazin-1-ylpropyl)butanamide is sourced from PubChem (CID 119393618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).