2-(2,3-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide

C20H33N3O2 — CID 43885146

IUPAC2-(2,3-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
SMILESCCC(Oc1cccc(C)c1C)C(=O)NCCCN1CCN(C)CC1
InChIInChI=1S/C20H33N3O2/c1-5-18(25-19-9-6-8-16(2)17(19)3)20(24)21-10-7-11-23-14-12-22(4)13-15-23/h6,8-9,18H,5,7,10-15H2,1-4H3,(H,21,24)
InChIKeyYMYKJPGHKXXYED-UHFFFAOYSA-N
MW347.50 g/mol
LogP2.21
Rot. Bonds8

About 2-(2,3-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide

2-(2,3-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide (PubChem CID 43885146) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is 2-(2,3-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide.

Molecular Properties

Compound Name2-(2,3-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
PubChem CID43885146
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name2-(2,3-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
SMILESCCC(Oc1cccc(C)c1C)C(=O)NCCCN1CCN(C)CC1
InChIInChI=1S/C20H33N3O2/c1-5-18(25-19-9-6-8-16(2)17(19)3)20(24)21-10-7-11-23-14-12-22(4)13-15-23/h6,8-9,18H,5,7,10-15H2,1-4H3,(H,21,24)
InChIKeyYMYKJPGHKXXYED-UHFFFAOYSA-N
XLogP2.21
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 52.21
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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Related Compounds

(2R)-2-(2-methylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 93486249
(2R)-2-(2,3-dimethylphenoxy)-N-[3-(4-methylpiperidin-1-yl)propyl]butanamide
CID 30396485
(2S)-2-(2,5-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 93486474
(2R)-2-(2-methylphenoxy)-N-(3-piperidin-1-ylpropyl)butanamide
CID 99952065
(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
(2R)-N-(3-morpholin-4-ylpropyl)-2-naphthalen-1-yloxybutanamide
CID 38018264
(2S)-2-(2,3-dimethylphenoxy)-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]butanamide
CID 99972645
(2R)-2-(2,3-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015566
(2R)-2-(2,3-dimethylphenoxy)-N-[3-(4-propan-2-yloxyphenyl)propyl]butanamide
CID 92676986
(2R)-N-[3-(azepan-1-yl)propyl]-2-(3-methylphenoxy)butanamide
CID 30399469
2-(2,3-dimethylphenoxy)-N-(2,6-dimethylphenyl)butanamide
CID 46770326

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide?
The IUPAC name of 2-(2,3-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide (CID 43885146) is 2-(2,3-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide.
What is the SMILES notation for 2-(2,3-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide?
The canonical SMILES for 2-(2,3-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide is CCC(Oc1cccc(C)c1C)C(=O)NCCCN1CCN(C)CC1.
What is the InChIKey of 2-(2,3-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide?
The InChIKey is YMYKJPGHKXXYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-5-18(25-19-9-6-8-16(2)17(19)3)20(24)21-10-7-11-23-14-12-22(4)13-15-23/h6,8-9,18H,5,7,10-15H2,1-4H3,(H,21,24).
What are the key properties of 2-(2,3-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide?
2-(2,3-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide has a molecular weight of 347.50 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide is sourced from PubChem (CID 43885146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).