1-[[5-[[4-(2-butoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]azepan-2-one

C27H40N4O2 — CID 15724477

IUPAC1-[[5-[[4-(2-butoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]azepan-2-one
SMILESCCCCOc1ccccc1N1CCN(Cc2ccc(CN3CCCCCC3=O)n2C)CC1
InChIInChI=1S/C27H40N4O2/c1-3-4-20-33-26-11-8-7-10-25(26)30-18-16-29(17-19-30)21-23-13-14-24(28(23)2)22-31-15-9-5-6-12-27(31)32/h7-8,10-11,13-14H,3-6,9,12,15-22H2,1-2H3
InChIKeyGDKYCVUEIWJHFP-UHFFFAOYSA-N
MW452.64 g/mol
LogP4.43
Rot. Bonds9

About 1-[[5-[[4-(2-butoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]azepan-2-one

1-[[5-[[4-(2-butoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]azepan-2-one (PubChem CID 15724477) has the molecular formula C27H40N4O2 and a molecular weight of 452.64 g/mol. Its IUPAC name is 1-[[5-[[4-(2-butoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]azepan-2-one.

Molecular Properties

Compound Name1-[[5-[[4-(2-butoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]azepan-2-one
PubChem CID15724477
Molecular FormulaC27H40N4O2
Molecular Weight452.64 g/mol
Exact Mass452.32
IUPAC Name1-[[5-[[4-(2-butoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]azepan-2-one
SMILESCCCCOc1ccccc1N1CCN(Cc2ccc(CN3CCCCCC3=O)n2C)CC1
InChIInChI=1S/C27H40N4O2/c1-3-4-20-33-26-11-8-7-10-25(26)30-18-16-29(17-19-30)21-23-13-14-24(28(23)2)22-31-15-9-5-6-12-27(31)32/h7-8,10-11,13-14H,3-6,9,12,15-22H2,1-2H3
InChIKeyGDKYCVUEIWJHFP-UHFFFAOYSA-N
XLogP4.43
TPSA40.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[[4-(2-butoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]azepan-2-one?
The IUPAC name of 1-[[5-[[4-(2-butoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]azepan-2-one (CID 15724477) is 1-[[5-[[4-(2-butoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]azepan-2-one.
What is the SMILES notation for 1-[[5-[[4-(2-butoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]azepan-2-one?
The canonical SMILES for 1-[[5-[[4-(2-butoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]azepan-2-one is CCCCOc1ccccc1N1CCN(Cc2ccc(CN3CCCCCC3=O)n2C)CC1.
What is the InChIKey of 1-[[5-[[4-(2-butoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]azepan-2-one?
The InChIKey is GDKYCVUEIWJHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O2/c1-3-4-20-33-26-11-8-7-10-25(26)30-18-16-29(17-19-30)21-23-13-14-24(28(23)2)22-31-15-9-5-6-12-27(31)32/h7-8,10-11,13-14H,3-6,9,12,15-22H2,1-2H3.
What are the key properties of 1-[[5-[[4-(2-butoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]azepan-2-one?
1-[[5-[[4-(2-butoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]azepan-2-one has a molecular weight of 452.64 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[[4-(2-butoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]azepan-2-one is sourced from PubChem (CID 15724477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).