1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one

C26H29N3O3 — CID 46342867

IUPAC1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one
SMILESCOc1cccc(C(CC(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)n2cccc2)c1
InChIInChI=1S/C26H29N3O3/c1-20(30)21-8-10-23(11-9-21)27-14-16-29(17-15-27)26(31)19-25(28-12-3-4-13-28)22-6-5-7-24(18-22)32-2/h3-13,18,25H,14-17,19H2,1-2H3
InChIKeyJBPUEMMUQMXVAX-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.03
Rot. Bonds7

About 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one

1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one (PubChem CID 46342867) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one
PubChem CID46342867
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one
SMILESCOc1cccc(C(CC(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)n2cccc2)c1
InChIInChI=1S/C26H29N3O3/c1-20(30)21-8-10-23(11-9-21)27-14-16-29(17-15-27)26(31)19-25(28-12-3-4-13-28)22-6-5-7-24(18-22)32-2/h3-13,18,25H,14-17,19H2,1-2H3
InChIKeyJBPUEMMUQMXVAX-UHFFFAOYSA-N
XLogP4.03
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one
CID 92709137
1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-phenyl-3-pyrrol-1-ylpropan-1-one
CID 46343081
(3S)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyrrol-1-ylpropan-1-one
CID 92709461
(3R)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)-3-pyrrol-1-ylpropan-1-one
CID 92709296
(3R)-3-(4-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)-3-pyrrol-1-ylpropan-1-one
CID 92709117
1-[4-(4-acetylphenyl)piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-2-ylpropan-1-one
CID 46342504
(3R)-3-(3-methylphenyl)-1-(4-phenylpiperazin-1-yl)-3-pyrrol-1-ylpropan-1-one
CID 92709861
1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 78768997
3-amino-1-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-one
CID 60835678
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 8866833
3-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9158911
methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropanoate
CID 134069467

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one?
The IUPAC name of 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one (CID 46342867) is 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one.
What is the SMILES notation for 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one?
The canonical SMILES for 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one is COc1cccc(C(CC(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)n2cccc2)c1.
What is the InChIKey of 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one?
The InChIKey is JBPUEMMUQMXVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-20(30)21-8-10-23(11-9-21)27-14-16-29(17-15-27)26(31)19-25(28-12-3-4-13-28)22-6-5-7-24(18-22)32-2/h3-13,18,25H,14-17,19H2,1-2H3.
What are the key properties of 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one?
1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one has a molecular weight of 431.54 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one is sourced from PubChem (CID 46342867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).