1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4,4,6,6-tetramethylazepan-2-one

C26H43N3O2 — CID 139624835

IUPAC1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4,4,6,6-tetramethylazepan-2-one
SMILESCOc1ccccc1N1CCN(CCCCCN2CC(C)(C)CC(C)(C)CC2=O)CC1
InChIInChI=1S/C26H43N3O2/c1-25(2)19-24(30)29(21-26(3,4)20-25)14-10-6-9-13-27-15-17-28(18-16-27)22-11-7-8-12-23(22)31-5/h7-8,11-12H,6,9-10,13-21H2,1-5H3
InChIKeyCXCYCIURJCFIHC-UHFFFAOYSA-N
MW429.65 g/mol
LogP4.66
Rot. Bonds8

About 1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4,4,6,6-tetramethylazepan-2-one

1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4,4,6,6-tetramethylazepan-2-one (PubChem CID 139624835) has the molecular formula C26H43N3O2 and a molecular weight of 429.65 g/mol. Its IUPAC name is 1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4,4,6,6-tetramethylazepan-2-one.

Molecular Properties

Compound Name1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4,4,6,6-tetramethylazepan-2-one
PubChem CID139624835
Molecular FormulaC26H43N3O2
Molecular Weight429.65 g/mol
Exact Mass429.34
IUPAC Name1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4,4,6,6-tetramethylazepan-2-one
SMILESCOc1ccccc1N1CCN(CCCCCN2CC(C)(C)CC(C)(C)CC2=O)CC1
InChIInChI=1S/C26H43N3O2/c1-25(2)19-24(30)29(21-26(3,4)20-25)14-10-6-9-13-27-15-17-28(18-16-27)22-11-7-8-12-23(22)31-5/h7-8,11-12H,6,9-10,13-21H2,1-5H3
InChIKeyCXCYCIURJCFIHC-UHFFFAOYSA-N
XLogP4.66
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.65
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyrrolidin-2-one
CID 47520269
2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione
CID 139959232
2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one
CID 44582187
3-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one
CID 118713683
3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one
CID 10692544
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
4-[4-(2-methoxyphenyl)piperazin-1-yl]butanenitrile
CID 586071
3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 10714877
1-(2-(18F)fluoroethyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]imidazolidine-2,4-dione
CID 54755411
1-[3-(dimethylsulfamoylamino)propyl]-4-(2-methoxyphenyl)piperazine
CID 110284680
3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-1,3-benzoxazin-4-one;dihydrochloride
CID 139612892
6-fluoro-1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3H-indol-2-one
CID 10644504

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4,4,6,6-tetramethylazepan-2-one?
The IUPAC name of 1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4,4,6,6-tetramethylazepan-2-one (CID 139624835) is 1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4,4,6,6-tetramethylazepan-2-one.
What is the SMILES notation for 1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4,4,6,6-tetramethylazepan-2-one?
The canonical SMILES for 1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4,4,6,6-tetramethylazepan-2-one is COc1ccccc1N1CCN(CCCCCN2CC(C)(C)CC(C)(C)CC2=O)CC1.
What is the InChIKey of 1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4,4,6,6-tetramethylazepan-2-one?
The InChIKey is CXCYCIURJCFIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O2/c1-25(2)19-24(30)29(21-26(3,4)20-25)14-10-6-9-13-27-15-17-28(18-16-27)22-11-7-8-12-23(22)31-5/h7-8,11-12H,6,9-10,13-21H2,1-5H3.
What are the key properties of 1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4,4,6,6-tetramethylazepan-2-one?
1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4,4,6,6-tetramethylazepan-2-one has a molecular weight of 429.65 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4,4,6,6-tetramethylazepan-2-one is sourced from PubChem (CID 139624835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).