(4S)-4-amino-8-(4-methylpiperazin-1-yl)octan-3-one

C13H27N3O — CID 178037277

IUPAC(4S)-4-amino-8-(4-methylpiperazin-1-yl)octan-3-one
SMILESCCC(=O)[C@@H](N)CCCCN1CCN(C)CC1
InChIInChI=1S/C13H27N3O/c1-3-13(17)12(14)6-4-5-7-16-10-8-15(2)9-11-16/h12H,3-11,14H2,1-2H3/t12-/m0/s1
InChIKeyTVEPLJBHTRAHJH-LBPRGKRZSA-N
MW241.38 g/mol
LogP0.71
Rot. Bonds7

About (4S)-4-amino-8-(4-methylpiperazin-1-yl)octan-3-one

(4S)-4-amino-8-(4-methylpiperazin-1-yl)octan-3-one (PubChem CID 178037277) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is (4S)-4-amino-8-(4-methylpiperazin-1-yl)octan-3-one.

Molecular Properties

Compound Name(4S)-4-amino-8-(4-methylpiperazin-1-yl)octan-3-one
PubChem CID178037277
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name(4S)-4-amino-8-(4-methylpiperazin-1-yl)octan-3-one
SMILESCCC(=O)[C@@H](N)CCCCN1CCN(C)CC1
InChIInChI=1S/C13H27N3O/c1-3-13(17)12(14)6-4-5-7-16-10-8-15(2)9-11-16/h12H,3-11,14H2,1-2H3/t12-/m0/s1
InChIKeyTVEPLJBHTRAHJH-LBPRGKRZSA-N
XLogP0.71
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(4-methylpiperazin-1-yl)pentanamide
CID 67307542
2-amino-N-[2-(4-methylpiperazin-1-yl)ethyl]hexanamide
CID 54860791
2-amino-3-(4-methylpiperazin-1-yl)propanoic acid
CID 10611336
(4S)-9-(4-methylpiperazin-1-yl)nonan-4-ol
CID 144712129
3-(4-methylpiperazin-1-yl)propyl propanoate
CID 70867774
methyl (2S)-2-amino-4-(4-methylpiperazin-1-yl)butanoate
CID 94964874
2-amino-1-(4-propylpiperazin-1-yl)hexan-1-one
CID 60854021
(2S)-2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]hexan-1-one
CID 93339973
(2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)hexan-1-one
CID 93315574
(2S)-2-(methylamino)-6-(4-methylpiperazin-1-yl)hexanoic acid
CID 167175161
4-aminoheptan-3-one;ethane
CID 143359235
ethane;1-methyl-4-pentylpiperazine
CID 145099418

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-8-(4-methylpiperazin-1-yl)octan-3-one?
The IUPAC name of (4S)-4-amino-8-(4-methylpiperazin-1-yl)octan-3-one (CID 178037277) is (4S)-4-amino-8-(4-methylpiperazin-1-yl)octan-3-one.
What is the SMILES notation for (4S)-4-amino-8-(4-methylpiperazin-1-yl)octan-3-one?
The canonical SMILES for (4S)-4-amino-8-(4-methylpiperazin-1-yl)octan-3-one is CCC(=O)[C@@H](N)CCCCN1CCN(C)CC1.
What is the InChIKey of (4S)-4-amino-8-(4-methylpiperazin-1-yl)octan-3-one?
The InChIKey is TVEPLJBHTRAHJH-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H27N3O/c1-3-13(17)12(14)6-4-5-7-16-10-8-15(2)9-11-16/h12H,3-11,14H2,1-2H3/t12-/m0/s1.
What are the key properties of (4S)-4-amino-8-(4-methylpiperazin-1-yl)octan-3-one?
(4S)-4-amino-8-(4-methylpiperazin-1-yl)octan-3-one has a molecular weight of 241.38 g/mol, XLogP of 0.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-8-(4-methylpiperazin-1-yl)octan-3-one is sourced from PubChem (CID 178037277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).