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

C22H29N3O2 — CID 38925563

IUPAC(2S)-2-(2,3-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCc1cccc(O[C@@H](C)C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1C
InChIInChI=1S/C22H29N3O2/c1-16-6-5-7-21(17(16)2)27-18(3)22(26)23-19-8-10-20(11-9-19)25-14-12-24(4)13-15-25/h5-11,18H,12-15H2,1-4H3,(H,23,26)/t18-/m0/s1
InChIKeyZNWIQSQGSTUWKM-SFHVURJKSA-N
MW367.49 g/mol
LogP3.46
Rot. Bonds5

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

(2S)-2-(2,3-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide (PubChem CID 38925563) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is (2S)-2-(2,3-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2,3-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
PubChem CID38925563
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name(2S)-2-(2,3-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCc1cccc(O[C@@H](C)C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1C
InChIInChI=1S/C22H29N3O2/c1-16-6-5-7-21(17(16)2)27-18(3)22(26)23-19-8-10-20(11-9-19)25-14-12-24(4)13-15-25/h5-11,18H,12-15H2,1-4H3,(H,23,26)/t18-/m0/s1
InChIKeyZNWIQSQGSTUWKM-SFHVURJKSA-N
XLogP3.46
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(2,3-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 38925558
(2R)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 100711289
(2R)-2-(2,5-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 95712980
2-(2-methylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 133166702
(2S)-2-(4-chloro-2-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 25336134
2-(2,3-dimethylphenoxy)-N-phenylpropanamide
CID 43909351
(2S)-2-(4-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 30857195
(2R)-2-(2,4-dichlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 1293927
(2S)-2-(4-methoxyphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 95712950
(2S)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-naphthalen-2-yloxypropanamide
CID 99131039
2-(2,3-dimethylphenoxy)-N-[4-(tetrazol-1-yl)phenyl]propanamide
CID 17011478
(2S)-2-(2,3-dimethylphenoxy)-N-[4-(tetrazol-1-yl)phenyl]propanamide
CID 26820827

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The IUPAC name of (2S)-2-(2,3-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide (CID 38925563) is (2S)-2-(2,3-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-(2,3-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The canonical SMILES for (2S)-2-(2,3-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide is Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1C.
What is the InChIKey of (2S)-2-(2,3-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The InChIKey is ZNWIQSQGSTUWKM-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-16-6-5-7-21(17(16)2)27-18(3)22(26)23-19-8-10-20(11-9-19)25-14-12-24(4)13-15-25/h5-11,18H,12-15H2,1-4H3,(H,23,26)/t18-/m0/s1.
What are the key properties of (2S)-2-(2,3-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
(2S)-2-(2,3-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide has a molecular weight of 367.49 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide is sourced from PubChem (CID 38925563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).