(2R)-N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide

C21H23Cl2N3O3 — CID 1093478

IUPAC(2R)-N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide
SMILESCC(=O)N1CCN(c2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)cc2)CC1
InChIInChI=1S/C21H23Cl2N3O3/c1-14(29-20-8-3-16(22)13-19(20)23)21(28)24-17-4-6-18(7-5-17)26-11-9-25(10-12-26)15(2)27/h3-8,13-14H,9-12H2,1-2H3,(H,24,28)/t14-/m1/s1
InChIKeyXMZMPDBBUAODRU-CQSZACIVSA-N
MW436.34 g/mol
LogP4.07
Rot. Bonds5

About (2R)-N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide

(2R)-N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide (PubChem CID 1093478) has the molecular formula C21H23Cl2N3O3 and a molecular weight of 436.34 g/mol. Its IUPAC name is (2R)-N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide.

Molecular Properties

Compound Name(2R)-N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide
PubChem CID1093478
Molecular FormulaC21H23Cl2N3O3
Molecular Weight436.34 g/mol
Exact Mass435.11
IUPAC Name(2R)-N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide
SMILESCC(=O)N1CCN(c2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)cc2)CC1
InChIInChI=1S/C21H23Cl2N3O3/c1-14(29-20-8-3-16(22)13-19(20)23)21(28)24-17-4-6-18(7-5-17)26-11-9-25(10-12-26)15(2)27/h3-8,13-14H,9-12H2,1-2H3,(H,24,28)/t14-/m1/s1
InChIKeyXMZMPDBBUAODRU-CQSZACIVSA-N
XLogP4.07
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 54.07
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
(2R)-N-(4-acetamidophenyl)-2-(2,4-dichlorophenoxy)propanamide
CID 1010932
2-(2,4-dichlorophenoxy)-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]propanamide
CID 4237560
N-[4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]phenyl]-2-methylpropanamide
CID 1293450
(2S)-2-(4-chloro-2-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 25336134
(2R)-2-(2,4-dichlorophenoxy)-N-(4-propan-2-ylphenyl)propanamide
CID 1335441
2-(2,4-dichlorophenoxy)-N-[4-(piperidine-1-carbonyl)phenyl]propanamide
CID 43878151
N-(4-bromophenyl)-2-(2,4-dichlorophenoxy)propanamide
CID 2725599
(2S)-2-(2,4-dichlorophenoxy)-N-[4-[(2R)-2-methylpiperidin-1-yl]phenyl]propanamide
CID 124835798
2-(2-bromo-4-chlorophenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]propanamide
CID 46540861
(2R)-2-(2-chlorophenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 39126898
(2R)-2-(2,4-dichlorophenoxy)-N-(4-methoxyphenyl)propanamide
CID 697237

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide?
The IUPAC name of (2R)-N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide (CID 1093478) is (2R)-N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide.
What is the SMILES notation for (2R)-N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide?
The canonical SMILES for (2R)-N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide is CC(=O)N1CCN(c2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)cc2)CC1.
What is the InChIKey of (2R)-N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide?
The InChIKey is XMZMPDBBUAODRU-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23Cl2N3O3/c1-14(29-20-8-3-16(22)13-19(20)23)21(28)24-17-4-6-18(7-5-17)26-11-9-25(10-12-26)15(2)27/h3-8,13-14H,9-12H2,1-2H3,(H,24,28)/t14-/m1/s1.
What are the key properties of (2R)-N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide?
(2R)-N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide has a molecular weight of 436.34 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide is sourced from PubChem (CID 1093478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).