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

C19H31N3O2 — CID 99972774

IUPAC(2S)-2-(3,5-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
SMILESCc1cc(C)cc(O[C@@H](C)C(=O)NCCCN2CCN(C)CC2)c1
InChIInChI=1S/C19H31N3O2/c1-15-12-16(2)14-18(13-15)24-17(3)19(23)20-6-5-7-22-10-8-21(4)9-11-22/h12-14,17H,5-11H2,1-4H3,(H,20,23)/t17-/m0/s1
InChIKeyIYAHZFSLPGCHAB-KRWDZBQOSA-N
MW333.48 g/mol
LogP1.82
Rot. Bonds7

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

(2S)-2-(3,5-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide (PubChem CID 99972774) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is (2S)-2-(3,5-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3,5-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
PubChem CID99972774
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name(2S)-2-(3,5-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
SMILESCc1cc(C)cc(O[C@@H](C)C(=O)NCCCN2CCN(C)CC2)c1
InChIInChI=1S/C19H31N3O2/c1-15-12-16(2)14-18(13-15)24-17(3)19(23)20-6-5-7-22-10-8-21(4)9-11-22/h12-14,17H,5-11H2,1-4H3,(H,20,23)/t17-/m0/s1
InChIKeyIYAHZFSLPGCHAB-KRWDZBQOSA-N
XLogP1.82
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.82
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

2-(3,4-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 132651642
(2S)-N-[3-(4-methylpiperazin-1-yl)propyl]-2-naphthalen-2-yloxypropanamide
CID 99972262
(2R)-2-(2,4-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 99972762
2-(3-chlorophenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 46770109
(2S)-2-(2-chloro-5-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)butyl]propanamide
CID 52515244
(2S)-2-(3,5-dimethylphenoxy)-N-(1-methylpiperidin-4-yl)propanamide
CID 95712606
(2R)-2-(2-chlorophenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 94040489
N-(3-pyrrolidin-1-ylpropyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanamide
CID 133162658
N-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(4-methylphenoxy)propanamide
CID 111429477
(2S)-2-(2,5-dimethylphenoxy)-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 95706385
(2S)-2-(3,5-dimethylphenoxy)-N-(2-methylpropyl)propanamide
CID 9181944
2-phenoxy-N-(3-piperazin-1-ylpropyl)propanamide
CID 119394204

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?
The IUPAC name of (2S)-2-(3,5-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide (CID 99972774) is (2S)-2-(3,5-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide.
What is the SMILES notation for (2S)-2-(3,5-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?
The canonical SMILES for (2S)-2-(3,5-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide is Cc1cc(C)cc(O[C@@H](C)C(=O)NCCCN2CCN(C)CC2)c1.
What is the InChIKey of (2S)-2-(3,5-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?
The InChIKey is IYAHZFSLPGCHAB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-15-12-16(2)14-18(13-15)24-17(3)19(23)20-6-5-7-22-10-8-21(4)9-11-22/h12-14,17H,5-11H2,1-4H3,(H,20,23)/t17-/m0/s1.
What are the key properties of (2S)-2-(3,5-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?
(2S)-2-(3,5-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide has a molecular weight of 333.48 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,5-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide is sourced from PubChem (CID 99972774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).