1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-4-phenylpiperidine-2,6-dione

C27H35N3O3 — CID 53327991

IUPAC1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-4-phenylpiperidine-2,6-dione
SMILESCOc1ccccc1N1CCN(CCCCN2C(=O)CC(C)(c3ccccc3)CC2=O)CC1
InChIInChI=1S/C27H35N3O3/c1-27(22-10-4-3-5-11-22)20-25(31)30(26(32)21-27)15-9-8-14-28-16-18-29(19-17-28)23-12-6-7-13-24(23)33-2/h3-7,10-13H,8-9,14-21H2,1-2H3
InChIKeyKBIGYGRLFLGJAZ-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.70
Rot. Bonds8

About 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-4-phenylpiperidine-2,6-dione

1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-4-phenylpiperidine-2,6-dione (PubChem CID 53327991) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-4-phenylpiperidine-2,6-dione.

Molecular Properties

Compound Name1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-4-phenylpiperidine-2,6-dione
PubChem CID53327991
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-4-phenylpiperidine-2,6-dione
SMILESCOc1ccccc1N1CCN(CCCCN2C(=O)CC(C)(c3ccccc3)CC2=O)CC1
InChIInChI=1S/C27H35N3O3/c1-27(22-10-4-3-5-11-22)20-25(31)30(26(32)21-27)15-9-8-14-28-16-18-29(19-17-28)23-12-6-7-13-24(23)33-2/h3-7,10-13H,8-9,14-21H2,1-2H3
InChIKeyKBIGYGRLFLGJAZ-UHFFFAOYSA-N
XLogP3.70
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

AR-C-239
CID 609483
GR-103691
CID 4302960
Nan 190
CID 4431
Mazapertine
CID 60820
N-(1,1-Dimethylethyl)-4-(2-methoxyphenyl)-alpha-phenyl-1-piperazinepropanamide
CID 115111
8-(2-(4-(2-Methoxyphenyl)-1-piperazinyl)ethyl)-8-azaspiro(4.5)decane-7,9-dione
CID 2419
Bmy-7378
CID 210172
(2S)-N-tert-butyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylpropanamide
CID 6604840
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide
CID 9819571
Umespirone
CID 70695676
1-(4-(4-Phenyl-1-piperazinyl)butyl)indolin-2-one
CID 10667433
6-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
CID 11432177

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-4-phenylpiperidine-2,6-dione?
The IUPAC name of 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-4-phenylpiperidine-2,6-dione (CID 53327991) is 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-4-phenylpiperidine-2,6-dione.
What is the SMILES notation for 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-4-phenylpiperidine-2,6-dione?
The canonical SMILES for 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-4-phenylpiperidine-2,6-dione is COc1ccccc1N1CCN(CCCCN2C(=O)CC(C)(c3ccccc3)CC2=O)CC1.
What is the InChIKey of 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-4-phenylpiperidine-2,6-dione?
The InChIKey is KBIGYGRLFLGJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-27(22-10-4-3-5-11-22)20-25(31)30(26(32)21-27)15-9-8-14-28-16-18-29(19-17-28)23-12-6-7-13-24(23)33-2/h3-7,10-13H,8-9,14-21H2,1-2H3.
What are the key properties of 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-4-phenylpiperidine-2,6-dione?
1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-4-phenylpiperidine-2,6-dione has a molecular weight of 449.60 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-4-phenylpiperidine-2,6-dione is sourced from PubChem (CID 53327991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).