(2R)-2-(4-chloro-3-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide

C22H28ClN3O2 — CID 99133336

IUPAC(2R)-2-(4-chloro-3-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
SMILESCC[C@@H](Oc1ccc(Cl)c(C)c1)C(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C22H28ClN3O2/c1-4-21(28-19-9-10-20(23)16(2)15-19)22(27)24-17-5-7-18(8-6-17)26-13-11-25(3)12-14-26/h5-10,15,21H,4,11-14H2,1-3H3,(H,24,27)/t21-/m1/s1
InChIKeyMAZHKQBKUYBFKO-OAQYLSRUSA-N
MW401.94 g/mol
LogP4.20
Rot. Bonds6

About (2R)-2-(4-chloro-3-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide

(2R)-2-(4-chloro-3-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide (PubChem CID 99133336) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is (2R)-2-(4-chloro-3-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide.

Molecular Properties

Compound Name(2R)-2-(4-chloro-3-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
PubChem CID99133336
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name(2R)-2-(4-chloro-3-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
SMILESCC[C@@H](Oc1ccc(Cl)c(C)c1)C(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C22H28ClN3O2/c1-4-21(28-19-9-10-20(23)16(2)15-19)22(27)24-17-5-7-18(8-6-17)26-13-11-25(3)12-14-26/h5-10,15,21H,4,11-14H2,1-3H3,(H,24,27)/t21-/m1/s1
InChIKeyMAZHKQBKUYBFKO-OAQYLSRUSA-N
XLogP4.20
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 54.20
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

2-(4-chloro-3-methylphenoxy)-N-(4-piperidin-1-ylphenyl)butanamide
CID 133166916
(2R)-2-(3,4-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
CID 99131284
(2S)-2-(3,4-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
CID 99131283
2-(4-chloro-3-methylphenoxy)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]butanamide
CID 132665241
(2R)-2-(4-chloro-3-methylphenoxy)-N-(4-propan-2-ylphenyl)butanamide
CID 99133228
(2S)-2-(2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
CID 99131495
(2R)-2-(4-chloro-3-methylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 99133224
4-[2-(4-chloro-3-methylphenoxy)butanoylamino]benzamide
CID 17217156
(2R)-2-(2-methoxyphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
CID 99132139
2-(4-chloro-3-methylphenoxy)-N-[4-(cyanomethyl)phenyl]butanamide
CID 132652405
(2R)-N-(3-chloro-4-methylphenyl)-2-(3,4-dimethylphenoxy)butanamide
CID 94015863
2-(4-chloro-3-methylphenoxy)-N-(2,6-diethylphenyl)butanamide
CID 132654221

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chloro-3-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide?
The IUPAC name of (2R)-2-(4-chloro-3-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide (CID 99133336) is (2R)-2-(4-chloro-3-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide.
What is the SMILES notation for (2R)-2-(4-chloro-3-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide?
The canonical SMILES for (2R)-2-(4-chloro-3-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide is CC[C@@H](Oc1ccc(Cl)c(C)c1)C(=O)Nc1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of (2R)-2-(4-chloro-3-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide?
The InChIKey is MAZHKQBKUYBFKO-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c1-4-21(28-19-9-10-20(23)16(2)15-19)22(27)24-17-5-7-18(8-6-17)26-13-11-25(3)12-14-26/h5-10,15,21H,4,11-14H2,1-3H3,(H,24,27)/t21-/m1/s1.
What are the key properties of (2R)-2-(4-chloro-3-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide?
(2R)-2-(4-chloro-3-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide has a molecular weight of 401.94 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chloro-3-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide is sourced from PubChem (CID 99133336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).