[5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-3-yl]-phenylmethanone

C24H27N3O2 — CID 3753267

IUPAC[5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-3-yl]-phenylmethanone
SMILESCOc1ccc(N2CCN(Cc3cc(C(=O)c4ccccc4)cn3C)CC2)cc1
InChIInChI=1S/C24H27N3O2/c1-25-17-20(24(28)19-6-4-3-5-7-19)16-22(25)18-26-12-14-27(15-13-26)21-8-10-23(29-2)11-9-21/h3-11,16-17H,12-15,18H2,1-2H3
InChIKeyASCBYKLDPOIMNK-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.59
Rot. Bonds6

About [5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-3-yl]-phenylmethanone

[5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-3-yl]-phenylmethanone (PubChem CID 3753267) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is [5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-3-yl]-phenylmethanone
PubChem CID3753267
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name[5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-3-yl]-phenylmethanone
SMILESCOc1ccc(N2CCN(Cc3cc(C(=O)c4ccccc4)cn3C)CC2)cc1
InChIInChI=1S/C24H27N3O2/c1-25-17-20(24(28)19-6-4-3-5-7-19)16-22(25)18-26-12-14-27(15-13-26)21-8-10-23(29-2)11-9-21/h3-11,16-17H,12-15,18H2,1-2H3
InChIKeyASCBYKLDPOIMNK-UHFFFAOYSA-N
XLogP3.59
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylethanone
CID 863811
(4-benzylpiperazin-1-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 108989482
6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 18129465
[4-(aziridin-1-yl)phenyl]-phenylmethanone
CID 102156745
2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]acetic acid;dihydrochloride
CID 139735158
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N,N-diphenylacetamide
CID 3040739
(NE)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylethylidene]hydroxylamine
CID 6369923
8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-phenacyl-5H-purin-7-ium-2,6-dione
CID 74730914
(4-methoxyphenyl)-(4-morpholin-4-ylphenyl)methanone
CID 22731230
2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46514228
7-methoxy-1-[(4-phenylpiperazin-1-yl)methyl]naphthalen-2-ol
CID 2672003
4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-N-phenylbenzamide
CID 78898629

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-3-yl]-phenylmethanone?
The IUPAC name of [5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-3-yl]-phenylmethanone (CID 3753267) is [5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-3-yl]-phenylmethanone.
What is the SMILES notation for [5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-3-yl]-phenylmethanone?
The canonical SMILES for [5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-3-yl]-phenylmethanone is COc1ccc(N2CCN(Cc3cc(C(=O)c4ccccc4)cn3C)CC2)cc1.
What is the InChIKey of [5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-3-yl]-phenylmethanone?
The InChIKey is ASCBYKLDPOIMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-25-17-20(24(28)19-6-4-3-5-7-19)16-22(25)18-26-12-14-27(15-13-26)21-8-10-23(29-2)11-9-21/h3-11,16-17H,12-15,18H2,1-2H3.
What are the key properties of [5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-3-yl]-phenylmethanone?
[5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-3-yl]-phenylmethanone has a molecular weight of 389.50 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-3-yl]-phenylmethanone is sourced from PubChem (CID 3753267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).