(2S)-2-(2,5-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide

C20H33N3O2 — CID 93486474

IUPAC(2S)-2-(2,5-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
SMILESCC[C@H](Oc1cc(C)ccc1C)C(=O)NCCCN1CCN(C)CC1
InChIInChI=1S/C20H33N3O2/c1-5-18(25-19-15-16(2)7-8-17(19)3)20(24)21-9-6-10-23-13-11-22(4)12-14-23/h7-8,15,18H,5-6,9-14H2,1-4H3,(H,21,24)/t18-/m0/s1
InChIKeyCSQRTHITOWWMRY-SFHVURJKSA-N
MW347.50 g/mol
LogP2.21
Rot. Bonds8

About (2S)-2-(2,5-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide

(2S)-2-(2,5-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide (PubChem CID 93486474) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is (2S)-2-(2,5-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(2,5-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
PubChem CID93486474
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name(2S)-2-(2,5-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
SMILESCC[C@H](Oc1cc(C)ccc1C)C(=O)NCCCN1CCN(C)CC1
InChIInChI=1S/C20H33N3O2/c1-5-18(25-19-15-16(2)7-8-17(19)3)20(24)21-9-6-10-23-13-11-22(4)12-14-23/h7-8,15,18H,5-6,9-14H2,1-4H3,(H,21,24)/t18-/m0/s1
InChIKeyCSQRTHITOWWMRY-SFHVURJKSA-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-(2,5-dimethylphenoxy)-N-(3-pyrrolidin-1-ylpropyl)butanamide
CID 30386789
(2R)-2-(2-methylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 93486249
(2R)-2-(2,5-dimethylphenoxy)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]butanamide
CID 99948309
2-(2,3-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 43885146
(2R)-2-(2,4-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 99972762
(2R)-2-(2-methylphenoxy)-N-(3-piperidin-1-ylpropyl)butanamide
CID 99952065
(2S)-2-(2,5-dimethylphenoxy)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]butanamide
CID 125042983
(2S)-2-(2,5-dimethylphenoxy)-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 95706385
2-(2,5-dimethylphenoxy)-N-(2-methylpropyl)butanamide
CID 53284304
(2R)-2-(3-chlorophenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 28564718
2-(3-methylphenoxy)-N-(3-piperazin-1-ylpropyl)butanamide
CID 119393618
(2R)-N-[3-(azepan-1-yl)propyl]-2-(3-methylphenoxy)butanamide
CID 30399469

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide?
The IUPAC name of (2S)-2-(2,5-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide (CID 93486474) is (2S)-2-(2,5-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide.
What is the SMILES notation for (2S)-2-(2,5-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide?
The canonical SMILES for (2S)-2-(2,5-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide is CC[C@H](Oc1cc(C)ccc1C)C(=O)NCCCN1CCN(C)CC1.
What is the InChIKey of (2S)-2-(2,5-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide?
The InChIKey is CSQRTHITOWWMRY-SFHVURJKSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-5-18(25-19-15-16(2)7-8-17(19)3)20(24)21-9-6-10-23-13-11-22(4)12-14-23/h7-8,15,18H,5-6,9-14H2,1-4H3,(H,21,24)/t18-/m0/s1.
What are the key properties of (2S)-2-(2,5-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide?
(2S)-2-(2,5-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 (2S)-2-(2,5-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide is sourced from PubChem (CID 93486474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).