1-[(3S)-3,5-diethyl-4-(2-methylpropyl)piperazin-1-yl]-5-methyloctan-1-one

C21H42N2O — CID 174094814

IUPAC1-[(3S)-3,5-diethyl-4-(2-methylpropyl)piperazin-1-yl]-5-methyloctan-1-one
SMILESCCCC(C)CCCC(=O)N1CC(CC)N(CC(C)C)[C@@H](CC)C1
InChIInChI=1S/C21H42N2O/c1-7-11-18(6)12-10-13-21(24)22-15-19(8-2)23(14-17(4)5)20(9-3)16-22/h17-20H,7-16H2,1-6H3/t18?,19-,20?/m0/s1
InChIKeyIAULWXQYPXCOEC-GPJFCIFZSA-N
MW338.58 g/mol
LogP4.95
Rot. Bonds10

About 1-[(3S)-3,5-diethyl-4-(2-methylpropyl)piperazin-1-yl]-5-methyloctan-1-one

1-[(3S)-3,5-diethyl-4-(2-methylpropyl)piperazin-1-yl]-5-methyloctan-1-one (PubChem CID 174094814) has the molecular formula C21H42N2O and a molecular weight of 338.58 g/mol. Its IUPAC name is 1-[(3S)-3,5-diethyl-4-(2-methylpropyl)piperazin-1-yl]-5-methyloctan-1-one.

Molecular Properties

Compound Name1-[(3S)-3,5-diethyl-4-(2-methylpropyl)piperazin-1-yl]-5-methyloctan-1-one
PubChem CID174094814
Molecular FormulaC21H42N2O
Molecular Weight338.58 g/mol
Exact Mass338.33
IUPAC Name1-[(3S)-3,5-diethyl-4-(2-methylpropyl)piperazin-1-yl]-5-methyloctan-1-one
SMILESCCCC(C)CCCC(=O)N1CC(CC)N(CC(C)C)[C@@H](CC)C1
InChIInChI=1S/C21H42N2O/c1-7-11-18(6)12-10-13-21(24)22-15-19(8-2)23(14-17(4)5)20(9-3)16-22/h17-20H,7-16H2,1-6H3/t18?,19-,20?/m0/s1
InChIKeyIAULWXQYPXCOEC-GPJFCIFZSA-N
XLogP4.95
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.58
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3,5-diethyl-4-(2-methylpropyl)piperazin-1-yl]-5-methyloctan-1-one?
The IUPAC name of 1-[(3S)-3,5-diethyl-4-(2-methylpropyl)piperazin-1-yl]-5-methyloctan-1-one (CID 174094814) is 1-[(3S)-3,5-diethyl-4-(2-methylpropyl)piperazin-1-yl]-5-methyloctan-1-one.
What is the SMILES notation for 1-[(3S)-3,5-diethyl-4-(2-methylpropyl)piperazin-1-yl]-5-methyloctan-1-one?
The canonical SMILES for 1-[(3S)-3,5-diethyl-4-(2-methylpropyl)piperazin-1-yl]-5-methyloctan-1-one is CCCC(C)CCCC(=O)N1CC(CC)N(CC(C)C)[C@@H](CC)C1.
What is the InChIKey of 1-[(3S)-3,5-diethyl-4-(2-methylpropyl)piperazin-1-yl]-5-methyloctan-1-one?
The InChIKey is IAULWXQYPXCOEC-GPJFCIFZSA-N. The full InChI is InChI=1S/C21H42N2O/c1-7-11-18(6)12-10-13-21(24)22-15-19(8-2)23(14-17(4)5)20(9-3)16-22/h17-20H,7-16H2,1-6H3/t18?,19-,20?/m0/s1.
What are the key properties of 1-[(3S)-3,5-diethyl-4-(2-methylpropyl)piperazin-1-yl]-5-methyloctan-1-one?
1-[(3S)-3,5-diethyl-4-(2-methylpropyl)piperazin-1-yl]-5-methyloctan-1-one has a molecular weight of 338.58 g/mol, XLogP of 4.95, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3,5-diethyl-4-(2-methylpropyl)piperazin-1-yl]-5-methyloctan-1-one is sourced from PubChem (CID 174094814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).