4-[methyl-[2-[methyl(3-oxobutyl)amino]ethyl]amino]butan-2-one;4-[4-(3-oxobutyl)piperazin-1-yl]butan-2-one;4-[4-[3-[1-(3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]butan-2-one

C45H84N6O6 — CID 158503915

IUPAC4-[methyl-[2-[methyl(3-oxobutyl)amino]ethyl]amino]butan-2-one;4-[4-(3-oxobutyl)piperazin-1-yl]butan-2-one;4-[4-[3-[1-(3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]butan-2-one
SMILESCC(=O)CCN(C)CCN(C)CCC(C)=O.CC(=O)CCN1CCC(CCCC2CCN(CCC(C)=O)CC2)CC1.CC(=O)CCN1CCN(CCC(C)=O)CC1
InChIInChI=1S/C21H38N2O2.C12H22N2O2.C12H24N2O2/c1-18(24)6-12-22-14-8-20(9-15-22)4-3-5-21-10-16-23(17-11-21)13-7-19(2)25;1-11(15)3-5-13-7-9-14(10-8-13)6-4-12(2)16;1-11(15)5-7-13(3)9-10-14(4)8-6-12(2)16/h20-21H,3-17H2,1-2H3;3-10H2,1-2H3;5-10H2,1-4H3
InChIKeyHKFVQNOLFUAMRE-UHFFFAOYSA-N
MW805.20 g/mol
LogP4.91
Rot. Bonds25

About 4-[methyl-[2-[methyl(3-oxobutyl)amino]ethyl]amino]butan-2-one;4-[4-(3-oxobutyl)piperazin-1-yl]butan-2-one;4-[4-[3-[1-(3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]butan-2-one

4-[methyl-[2-[methyl(3-oxobutyl)amino]ethyl]amino]butan-2-one;4-[4-(3-oxobutyl)piperazin-1-yl]butan-2-one;4-[4-[3-[1-(3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]butan-2-one (PubChem CID 158503915) has the molecular formula C45H84N6O6 and a molecular weight of 805.20 g/mol. Its IUPAC name is 4-[methyl-[2-[methyl(3-oxobutyl)amino]ethyl]amino]butan-2-one;4-[4-(3-oxobutyl)piperazin-1-yl]butan-2-one;4-[4-[3-[1-(3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]butan-2-one.

Molecular Properties

Compound Name4-[methyl-[2-[methyl(3-oxobutyl)amino]ethyl]amino]butan-2-one;4-[4-(3-oxobutyl)piperazin-1-yl]butan-2-one;4-[4-[3-[1-(3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]butan-2-one
PubChem CID158503915
Molecular FormulaC45H84N6O6
Molecular Weight805.20 g/mol
Exact Mass804.65
IUPAC Name4-[methyl-[2-[methyl(3-oxobutyl)amino]ethyl]amino]butan-2-one;4-[4-(3-oxobutyl)piperazin-1-yl]butan-2-one;4-[4-[3-[1-(3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]butan-2-one
SMILESCC(=O)CCN(C)CCN(C)CCC(C)=O.CC(=O)CCN1CCC(CCCC2CCN(CCC(C)=O)CC2)CC1.CC(=O)CCN1CCN(CCC(C)=O)CC1
InChIInChI=1S/C21H38N2O2.C12H22N2O2.C12H24N2O2/c1-18(24)6-12-22-14-8-20(9-15-22)4-3-5-21-10-16-23(17-11-21)13-7-19(2)25;1-11(15)3-5-13-7-9-14(10-8-13)6-4-12(2)16;1-11(15)5-7-13(3)9-10-14(4)8-6-12(2)16/h20-21H,3-17H2,1-2H3;3-10H2,1-2H3;5-10H2,1-4H3
InChIKeyHKFVQNOLFUAMRE-UHFFFAOYSA-N
XLogP4.91
TPSA121.86 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.20
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 4-[methyl-[2-[methyl(3-oxobutyl)amino]ethyl]amino]butan-2-one;4-[4-(3-oxobutyl)piperazin-1-yl]butan-2-one;4-[4-[3-[1-(3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]butan-2-one with MolForge

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Related Compounds

4-[4-[3-[1-(3-Oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]butan-2-one
CID 59793355
Ethane;1-(4-ethylpiperazin-1-yl)butan-1-one;3-methyl-6-propan-2-ylnonane;3-methyl-1-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]butan-2-one
CID 178000036

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[2-[methyl(3-oxobutyl)amino]ethyl]amino]butan-2-one;4-[4-(3-oxobutyl)piperazin-1-yl]butan-2-one;4-[4-[3-[1-(3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]butan-2-one?
The IUPAC name of 4-[methyl-[2-[methyl(3-oxobutyl)amino]ethyl]amino]butan-2-one;4-[4-(3-oxobutyl)piperazin-1-yl]butan-2-one;4-[4-[3-[1-(3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]butan-2-one (CID 158503915) is 4-[methyl-[2-[methyl(3-oxobutyl)amino]ethyl]amino]butan-2-one;4-[4-(3-oxobutyl)piperazin-1-yl]butan-2-one;4-[4-[3-[1-(3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]butan-2-one.
What is the SMILES notation for 4-[methyl-[2-[methyl(3-oxobutyl)amino]ethyl]amino]butan-2-one;4-[4-(3-oxobutyl)piperazin-1-yl]butan-2-one;4-[4-[3-[1-(3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]butan-2-one?
The canonical SMILES for 4-[methyl-[2-[methyl(3-oxobutyl)amino]ethyl]amino]butan-2-one;4-[4-(3-oxobutyl)piperazin-1-yl]butan-2-one;4-[4-[3-[1-(3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]butan-2-one is CC(=O)CCN(C)CCN(C)CCC(C)=O.CC(=O)CCN1CCC(CCCC2CCN(CCC(C)=O)CC2)CC1.CC(=O)CCN1CCN(CCC(C)=O)CC1.
What is the InChIKey of 4-[methyl-[2-[methyl(3-oxobutyl)amino]ethyl]amino]butan-2-one;4-[4-(3-oxobutyl)piperazin-1-yl]butan-2-one;4-[4-[3-[1-(3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]butan-2-one?
The InChIKey is HKFVQNOLFUAMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O2.C12H22N2O2.C12H24N2O2/c1-18(24)6-12-22-14-8-20(9-15-22)4-3-5-21-10-16-23(17-11-21)13-7-19(2)25;1-11(15)3-5-13-7-9-14(10-8-13)6-4-12(2)16;1-11(15)5-7-13(3)9-10-14(4)8-6-12(2)16/h20-21H,3-17H2,1-2H3;3-10H2,1-2H3;5-10H2,1-4H3.
What are the key properties of 4-[methyl-[2-[methyl(3-oxobutyl)amino]ethyl]amino]butan-2-one;4-[4-(3-oxobutyl)piperazin-1-yl]butan-2-one;4-[4-[3-[1-(3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]butan-2-one?
4-[methyl-[2-[methyl(3-oxobutyl)amino]ethyl]amino]butan-2-one;4-[4-(3-oxobutyl)piperazin-1-yl]butan-2-one;4-[4-[3-[1-(3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]butan-2-one has a molecular weight of 805.20 g/mol, XLogP of 4.91, 25 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[2-[methyl(3-oxobutyl)amino]ethyl]amino]butan-2-one;4-[4-(3-oxobutyl)piperazin-1-yl]butan-2-one;4-[4-[3-[1-(3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]butan-2-one is sourced from PubChem (CID 158503915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).