N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2-(2,3-dimethylphenoxy)acetamide

C27H29N3O3 — CID 1256029

IUPACN-[4-(4-benzoylpiperazin-1-yl)phenyl]-2-(2,3-dimethylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)c1C
InChIInChI=1S/C27H29N3O3/c1-20-7-6-10-25(21(20)2)33-19-26(31)28-23-11-13-24(14-12-23)29-15-17-30(18-16-29)27(32)22-8-4-3-5-9-22/h3-14H,15-19H2,1-2H3,(H,28,31)
InChIKeyRRFVCMMVXLYIDV-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.28
Rot. Bonds6

About N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2-(2,3-dimethylphenoxy)acetamide

N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2-(2,3-dimethylphenoxy)acetamide (PubChem CID 1256029) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2-(2,3-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[4-(4-benzoylpiperazin-1-yl)phenyl]-2-(2,3-dimethylphenoxy)acetamide
PubChem CID1256029
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC NameN-[4-(4-benzoylpiperazin-1-yl)phenyl]-2-(2,3-dimethylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)c1C
InChIInChI=1S/C27H29N3O3/c1-20-7-6-10-25(21(20)2)33-19-26(31)28-23-11-13-24(14-12-23)29-15-17-30(18-16-29)27(32)22-8-4-3-5-9-22/h3-14H,15-19H2,1-2H3,(H,28,31)
InChIKeyRRFVCMMVXLYIDV-UHFFFAOYSA-N
XLogP4.28
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.28
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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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2-(2,3-dimethylphenoxy)acetamide?
The IUPAC name of N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2-(2,3-dimethylphenoxy)acetamide (CID 1256029) is N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2-(2,3-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2-(2,3-dimethylphenoxy)acetamide?
The canonical SMILES for N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2-(2,3-dimethylphenoxy)acetamide is Cc1cccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)c1C.
What is the InChIKey of N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2-(2,3-dimethylphenoxy)acetamide?
The InChIKey is RRFVCMMVXLYIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-20-7-6-10-25(21(20)2)33-19-26(31)28-23-11-13-24(14-12-23)29-15-17-30(18-16-29)27(32)22-8-4-3-5-9-22/h3-14H,15-19H2,1-2H3,(H,28,31).
What are the key properties of N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2-(2,3-dimethylphenoxy)acetamide?
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2-(2,3-dimethylphenoxy)acetamide has a molecular weight of 443.55 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2-(2,3-dimethylphenoxy)acetamide is sourced from PubChem (CID 1256029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).