(2S)-N-(2-chloro-4-fluorophenyl)-2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]propanamide

C22H28ClFN4O — CID 25330966

IUPAC(2S)-N-(2-chloro-4-fluorophenyl)-2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]propanamide
SMILESCCN1CCN(c2ccc(N[C@@H](C)C(=O)Nc3ccc(F)cc3Cl)cc2C)CC1
InChIInChI=1S/C22H28ClFN4O/c1-4-27-9-11-28(12-10-27)21-8-6-18(13-15(21)2)25-16(3)22(29)26-20-7-5-17(24)14-19(20)23/h5-8,13-14,16,25H,4,9-12H2,1-3H3,(H,26,29)/t16-/m0/s1
InChIKeyRUEAUTZSAPGZHY-INIZCTEOSA-N
MW418.94 g/mol
LogP4.37
Rot. Bonds6

About (2S)-N-(2-chloro-4-fluorophenyl)-2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]propanamide

(2S)-N-(2-chloro-4-fluorophenyl)-2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]propanamide (PubChem CID 25330966) has the molecular formula C22H28ClFN4O and a molecular weight of 418.94 g/mol. Its IUPAC name is (2S)-N-(2-chloro-4-fluorophenyl)-2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-chloro-4-fluorophenyl)-2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]propanamide
PubChem CID25330966
Molecular FormulaC22H28ClFN4O
Molecular Weight418.94 g/mol
Exact Mass418.19
IUPAC Name(2S)-N-(2-chloro-4-fluorophenyl)-2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]propanamide
SMILESCCN1CCN(c2ccc(N[C@@H](C)C(=O)Nc3ccc(F)cc3Cl)cc2C)CC1
InChIInChI=1S/C22H28ClFN4O/c1-4-27-9-11-28(12-10-27)21-8-6-18(13-15(21)2)25-16(3)22(29)26-20-7-5-17(24)14-19(20)23/h5-8,13-14,16,25H,4,9-12H2,1-3H3,(H,26,29)/t16-/m0/s1
InChIKeyRUEAUTZSAPGZHY-INIZCTEOSA-N
XLogP4.37
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.94
LogP ≤ 54.37
H-Bond Donors ≤ 52
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

2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 42952048
(2S)-2-(4-bromo-3-methylanilino)-N-(2-chloro-4-fluorophenyl)propanamide
CID 2571792
N-(2-chloro-4-fluorophenyl)-2-(4-fluoroanilino)propanamide
CID 51167752
(2S)-2-(4-chloroanilino)-N-(2-chloro-4-fluorophenyl)propanamide
CID 7928544
(2S)-N-(2-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 7775065
(2R)-N-(2-chloro-4-fluorophenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
CID 25474138
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 24525568
N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 46830361
N-(2-chloro-4-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 51167962
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylpropanamide
CID 1395560
(2R)-N-(2-chloro-4-fluorophenyl)-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]propanamide
CID 25329070
(2S)-2-chloro-N-(2-chloro-4-fluorophenyl)propanamide
CID 2369653

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloro-4-fluorophenyl)-2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]propanamide?
The IUPAC name of (2S)-N-(2-chloro-4-fluorophenyl)-2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]propanamide (CID 25330966) is (2S)-N-(2-chloro-4-fluorophenyl)-2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]propanamide.
What is the SMILES notation for (2S)-N-(2-chloro-4-fluorophenyl)-2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]propanamide?
The canonical SMILES for (2S)-N-(2-chloro-4-fluorophenyl)-2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]propanamide is CCN1CCN(c2ccc(N[C@@H](C)C(=O)Nc3ccc(F)cc3Cl)cc2C)CC1.
What is the InChIKey of (2S)-N-(2-chloro-4-fluorophenyl)-2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]propanamide?
The InChIKey is RUEAUTZSAPGZHY-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28ClFN4O/c1-4-27-9-11-28(12-10-27)21-8-6-18(13-15(21)2)25-16(3)22(29)26-20-7-5-17(24)14-19(20)23/h5-8,13-14,16,25H,4,9-12H2,1-3H3,(H,26,29)/t16-/m0/s1.
What are the key properties of (2S)-N-(2-chloro-4-fluorophenyl)-2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]propanamide?
(2S)-N-(2-chloro-4-fluorophenyl)-2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]propanamide has a molecular weight of 418.94 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chloro-4-fluorophenyl)-2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]propanamide is sourced from PubChem (CID 25330966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).