(2R)-2-(3,4-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide

C23H31N3O2 — CID 99131284

IUPAC(2R)-2-(3,4-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
SMILESCC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C23H31N3O2/c1-5-22(28-21-11-6-17(2)18(3)16-21)23(27)24-19-7-9-20(10-8-19)26-14-12-25(4)13-15-26/h6-11,16,22H,5,12-15H2,1-4H3,(H,24,27)/t22-/m1/s1
InChIKeyNTCUPOQSPGPBII-JOCHJYFZSA-N
MW381.52 g/mol
LogP3.85
Rot. Bonds6

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

(2R)-2-(3,4-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide (PubChem CID 99131284) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is (2R)-2-(3,4-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide.

Molecular Properties

Compound Name(2R)-2-(3,4-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
PubChem CID99131284
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name(2R)-2-(3,4-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
SMILESCC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C23H31N3O2/c1-5-22(28-21-11-6-17(2)18(3)16-21)23(27)24-19-7-9-20(10-8-19)26-14-12-25(4)13-15-26/h6-11,16,22H,5,12-15H2,1-4H3,(H,24,27)/t22-/m1/s1
InChIKeyNTCUPOQSPGPBII-JOCHJYFZSA-N
XLogP3.85
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.85
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

(2S)-2-(3,4-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
CID 99131283
(2R)-2-(4-chloro-3-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
CID 99133336
2-(4-chloro-3-methylphenoxy)-N-(4-piperidin-1-ylphenyl)butanamide
CID 133166916
(2R)-2-(2-methoxyphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
CID 99132139
(2S)-2-(3,4-dimethylphenoxy)-N-(4-ethylphenyl)butanamide
CID 99131438
(2R)-N-(3-chloro-4-methylphenyl)-2-(3,4-dimethylphenoxy)butanamide
CID 94015863
(2S)-2-(2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
CID 99131495
(2S)-2-(4-ethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide
CID 100507846
2-(3,4-dimethylphenoxy)-N-(3,5-dimethylphenyl)butanamide
CID 53284429
2-naphthalen-2-yloxy-N-(4-piperidin-1-ylphenyl)butanamide
CID 133166849
(2R)-2-phenoxy-N-(4-pyrrolidin-1-ylphenyl)butanamide
CID 41491672
(2S)-2-(4-tert-butylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide
CID 100507876

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide?
The IUPAC name of (2R)-2-(3,4-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide (CID 99131284) is (2R)-2-(3,4-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide.
What is the SMILES notation for (2R)-2-(3,4-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide?
The canonical SMILES for (2R)-2-(3,4-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide is CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of (2R)-2-(3,4-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide?
The InChIKey is NTCUPOQSPGPBII-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-5-22(28-21-11-6-17(2)18(3)16-21)23(27)24-19-7-9-20(10-8-19)26-14-12-25(4)13-15-26/h6-11,16,22H,5,12-15H2,1-4H3,(H,24,27)/t22-/m1/s1.
What are the key properties of (2R)-2-(3,4-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide?
(2R)-2-(3,4-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide has a molecular weight of 381.52 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide is sourced from PubChem (CID 99131284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).