(2S)-2-(4-chloro-2-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide

C21H26ClN3O2 — CID 25336134

IUPAC(2S)-2-(4-chloro-2-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C21H26ClN3O2/c1-15-14-17(22)4-9-20(15)27-16(2)21(26)23-18-5-7-19(8-6-18)25-12-10-24(3)11-13-25/h4-9,14,16H,10-13H2,1-3H3,(H,23,26)/t16-/m0/s1
InChIKeyCOZJBMZYUVLOEK-INIZCTEOSA-N
MW387.91 g/mol
LogP3.81
Rot. Bonds5

About (2S)-2-(4-chloro-2-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide

(2S)-2-(4-chloro-2-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide (PubChem CID 25336134) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is (2S)-2-(4-chloro-2-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chloro-2-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
PubChem CID25336134
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Name(2S)-2-(4-chloro-2-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C21H26ClN3O2/c1-15-14-17(22)4-9-20(15)27-16(2)21(26)23-18-5-7-19(8-6-18)25-12-10-24(3)11-13-25/h4-9,14,16H,10-13H2,1-3H3,(H,23,26)/t16-/m0/s1
InChIKeyCOZJBMZYUVLOEK-INIZCTEOSA-N
XLogP3.81
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 53.81
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-(2,4-dichlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 1293927
2-(4-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 17419365
(2R)-2-(2,5-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 95712980
(2R)-N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 1093478
(2S)-2-(4-chloro-2-methylphenoxy)-N-(4-methylpiperazin-1-yl)propanamide
CID 7027007
(2S)-2-(2,3-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 38925563
(2R)-2-(2,3-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 38925558
(2R)-2-(4-chloro-2-methylphenoxy)-N-phenylpropanamide
CID 723976
2-(4-chloro-2-methylphenoxy)-N-(3,4-difluorophenyl)propanamide
CID 2932686
2-(2-bromo-4-chlorophenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]propanamide
CID 46540861
(2S)-2-(4-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 30857195
methyl 4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]benzoate
CID 723990

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-2-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The IUPAC name of (2S)-2-(4-chloro-2-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide (CID 25336134) is (2S)-2-(4-chloro-2-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-(4-chloro-2-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The canonical SMILES for (2S)-2-(4-chloro-2-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide is Cc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of (2S)-2-(4-chloro-2-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The InChIKey is COZJBMZYUVLOEK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-15-14-17(22)4-9-20(15)27-16(2)21(26)23-18-5-7-19(8-6-18)25-12-10-24(3)11-13-25/h4-9,14,16H,10-13H2,1-3H3,(H,23,26)/t16-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-2-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
(2S)-2-(4-chloro-2-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide has a molecular weight of 387.91 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-2-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide is sourced from PubChem (CID 25336134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).