1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(3,4-dimethylphenoxy)propan-1-one

C23H28N2O3 — CID 45485399

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(3,4-dimethylphenoxy)propan-1-one
SMILESCc1ccc(OC(C)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)cc1C
InChIInChI=1S/C23H28N2O3/c1-16-10-11-21(14-17(16)2)28-19(4)22(26)25-13-12-24(15-18(25)3)23(27)20-8-6-5-7-9-20/h5-11,14,18-19H,12-13,15H2,1-4H3/t18-,19?/m1/s1
InChIKeyTVFNXHKLNJJMTM-MRTLOADZSA-N
MW380.49 g/mol
LogP3.44
Rot. Bonds4

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(3,4-dimethylphenoxy)propan-1-one

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(3,4-dimethylphenoxy)propan-1-one (PubChem CID 45485399) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(3,4-dimethylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(3,4-dimethylphenoxy)propan-1-one
PubChem CID45485399
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(3,4-dimethylphenoxy)propan-1-one
SMILESCc1ccc(OC(C)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)cc1C
InChIInChI=1S/C23H28N2O3/c1-16-10-11-21(14-17(16)2)28-19(4)22(26)25-13-12-24(15-18(25)3)23(27)20-8-6-5-7-9-20/h5-11,14,18-19H,12-13,15H2,1-4H3/t18-,19?/m1/s1
InChIKeyTVFNXHKLNJJMTM-MRTLOADZSA-N
XLogP3.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(3,4-dimethylphenoxy)propan-1-one?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(3,4-dimethylphenoxy)propan-1-one (CID 45485399) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(3,4-dimethylphenoxy)propan-1-one.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(3,4-dimethylphenoxy)propan-1-one?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(3,4-dimethylphenoxy)propan-1-one is Cc1ccc(OC(C)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)cc1C.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(3,4-dimethylphenoxy)propan-1-one?
The InChIKey is TVFNXHKLNJJMTM-MRTLOADZSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-16-10-11-21(14-17(16)2)28-19(4)22(26)25-13-12-24(15-18(25)3)23(27)20-8-6-5-7-9-20/h5-11,14,18-19H,12-13,15H2,1-4H3/t18-,19?/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(3,4-dimethylphenoxy)propan-1-one?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(3,4-dimethylphenoxy)propan-1-one has a molecular weight of 380.49 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(3,4-dimethylphenoxy)propan-1-one is sourced from PubChem (CID 45485399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).