3-phenyl-1-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]propan-1-one

C21H27N3O2 — CID 110802744

IUPAC3-phenyl-1-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]propan-1-one
SMILESCc1cc(C(=O)N2CCN(C(=O)CCc3ccccc3)CC2)c(C)n1C
InChIInChI=1S/C21H27N3O2/c1-16-15-19(17(2)22(16)3)21(26)24-13-11-23(12-14-24)20(25)10-9-18-7-5-4-6-8-18/h4-8,15H,9-14H2,1-3H3
InChIKeyVRXJFYKVPHHZEP-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.56
Rot. Bonds4

About 3-phenyl-1-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]propan-1-one

3-phenyl-1-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]propan-1-one (PubChem CID 110802744) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-phenyl-1-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-phenyl-1-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]propan-1-one
PubChem CID110802744
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name3-phenyl-1-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]propan-1-one
SMILESCc1cc(C(=O)N2CCN(C(=O)CCc3ccccc3)CC2)c(C)n1C
InChIInChI=1S/C21H27N3O2/c1-16-15-19(17(2)22(16)3)21(26)24-13-11-23(12-14-24)20(25)10-9-18-7-5-4-6-8-18/h4-8,15H,9-14H2,1-3H3
InChIKeyVRXJFYKVPHHZEP-UHFFFAOYSA-N
XLogP2.56
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110802146
2-(4-methylphenyl)-1-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]ethanone
CID 110804247
(2-chlorophenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110802824
N-(2-phenylethyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 74224428
ethane;1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 90907944
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 48866980
3-phenyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 48867078
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 110364942
1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 48866857
2-(1H-pyrrol-2-yl)-1-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]ethanone
CID 110815803
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108547863
1-(4-benzoylpiperazin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 18121411

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-phenyl-1-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]propan-1-one (CID 110802744) is 3-phenyl-1-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-phenyl-1-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-phenyl-1-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]propan-1-one is Cc1cc(C(=O)N2CCN(C(=O)CCc3ccccc3)CC2)c(C)n1C.
What is the InChIKey of 3-phenyl-1-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]propan-1-one?
The InChIKey is VRXJFYKVPHHZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-16-15-19(17(2)22(16)3)21(26)24-13-11-23(12-14-24)20(25)10-9-18-7-5-4-6-8-18/h4-8,15H,9-14H2,1-3H3.
What are the key properties of 3-phenyl-1-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]propan-1-one?
3-phenyl-1-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 353.47 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 110802744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).