3-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-N,2-dimethylbenzamide

C24H29N3O4 — CID 45485403

IUPAC3-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-N,2-dimethylbenzamide
SMILESCNC(=O)c1cccc(OC(C)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)c1C
InChIInChI=1S/C24H29N3O4/c1-16-15-26(24(30)19-9-6-5-7-10-19)13-14-27(16)23(29)18(3)31-21-12-8-11-20(17(21)2)22(28)25-4/h5-12,16,18H,13-15H2,1-4H3,(H,25,28)/t16-,18?/m1/s1
InChIKeyPBFRIJWIQVDNNX-PYUWXLGESA-N
MW423.51 g/mol
LogP2.50
Rot. Bonds5

About 3-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-N,2-dimethylbenzamide

3-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-N,2-dimethylbenzamide (PubChem CID 45485403) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 3-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-N,2-dimethylbenzamide.

Molecular Properties

Compound Name3-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-N,2-dimethylbenzamide
PubChem CID45485403
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name3-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-N,2-dimethylbenzamide
SMILESCNC(=O)c1cccc(OC(C)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)c1C
InChIInChI=1S/C24H29N3O4/c1-16-15-26(24(30)19-9-6-5-7-10-19)13-14-27(16)23(29)18(3)31-21-12-8-11-20(17(21)2)22(28)25-4/h5-12,16,18H,13-15H2,1-4H3,(H,25,28)/t16-,18?/m1/s1
InChIKeyPBFRIJWIQVDNNX-PYUWXLGESA-N
XLogP2.50
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-N,2-dimethylbenzamide?
The IUPAC name of 3-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-N,2-dimethylbenzamide (CID 45485403) is 3-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-N,2-dimethylbenzamide.
What is the SMILES notation for 3-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-N,2-dimethylbenzamide?
The canonical SMILES for 3-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-N,2-dimethylbenzamide is CNC(=O)c1cccc(OC(C)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)c1C.
What is the InChIKey of 3-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-N,2-dimethylbenzamide?
The InChIKey is PBFRIJWIQVDNNX-PYUWXLGESA-N. The full InChI is InChI=1S/C24H29N3O4/c1-16-15-26(24(30)19-9-6-5-7-10-19)13-14-27(16)23(29)18(3)31-21-12-8-11-20(17(21)2)22(28)25-4/h5-12,16,18H,13-15H2,1-4H3,(H,25,28)/t16-,18?/m1/s1.
What are the key properties of 3-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-N,2-dimethylbenzamide?
3-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-N,2-dimethylbenzamide has a molecular weight of 423.51 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-N,2-dimethylbenzamide is sourced from PubChem (CID 45485403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).