8-[4-[[4-(methylaminomethyl)phenyl]methyl]piperazin-1-yl]octan-3-one

C21H35N3O — CID 176978587

IUPAC8-[4-[[4-(methylaminomethyl)phenyl]methyl]piperazin-1-yl]octan-3-one
SMILESCCC(=O)CCCCCN1CCN(Cc2ccc(CNC)cc2)CC1
InChIInChI=1S/C21H35N3O/c1-3-21(25)7-5-4-6-12-23-13-15-24(16-14-23)18-20-10-8-19(9-11-20)17-22-2/h8-11,22H,3-7,12-18H2,1-2H3
InChIKeyZBQQUWHDRIVLGK-UHFFFAOYSA-N
MW345.53 g/mol
LogP3.06
Rot. Bonds11

About 8-[4-[[4-(methylaminomethyl)phenyl]methyl]piperazin-1-yl]octan-3-one

8-[4-[[4-(methylaminomethyl)phenyl]methyl]piperazin-1-yl]octan-3-one (PubChem CID 176978587) has the molecular formula C21H35N3O and a molecular weight of 345.53 g/mol. Its IUPAC name is 8-[4-[[4-(methylaminomethyl)phenyl]methyl]piperazin-1-yl]octan-3-one.

Molecular Properties

Compound Name8-[4-[[4-(methylaminomethyl)phenyl]methyl]piperazin-1-yl]octan-3-one
PubChem CID176978587
Molecular FormulaC21H35N3O
Molecular Weight345.53 g/mol
Exact Mass345.28
IUPAC Name8-[4-[[4-(methylaminomethyl)phenyl]methyl]piperazin-1-yl]octan-3-one
SMILESCCC(=O)CCCCCN1CCN(Cc2ccc(CNC)cc2)CC1
InChIInChI=1S/C21H35N3O/c1-3-21(25)7-5-4-6-12-23-13-15-24(16-14-23)18-20-10-8-19(9-11-20)17-22-2/h8-11,22H,3-7,12-18H2,1-2H3
InChIKeyZBQQUWHDRIVLGK-UHFFFAOYSA-N
XLogP3.06
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 53.06
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

6-[4-[[4-[(methyliodanuidylamino)methyl]phenyl]methyl]piperazin-1-yl]hexan-2-one
CID 171629649
1-[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]-N-methylmethanamine
CID 62463358
4-[(4-butylpiperazin-1-yl)methyl]benzoic acid
CID 20795311
5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentanoyl cyanide
CID 143622513
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(methylamino)butanamide;trihydrochloride
CID 119901607
1-benzyl-4-heptylpiperazine
CID 22088087
1-butyl-3-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]urea;hydrate;dihydrochloride
CID 70411215
1-(4-benzylpiperazin-1-yl)butan-2-one
CID 22120198
5-(4-benzylpiperazin-1-yl)-1-phenylpentan-1-one
CID 59229808
N-[4-(4-benzylpiperazin-1-yl)butyl]-2-(methylamino)acetamide
CID 120703889
4-(methylamino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 119835753
4-(methylamino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 119836186

Frequently Asked Questions

What is the IUPAC name of 8-[4-[[4-(methylaminomethyl)phenyl]methyl]piperazin-1-yl]octan-3-one?
The IUPAC name of 8-[4-[[4-(methylaminomethyl)phenyl]methyl]piperazin-1-yl]octan-3-one (CID 176978587) is 8-[4-[[4-(methylaminomethyl)phenyl]methyl]piperazin-1-yl]octan-3-one.
What is the SMILES notation for 8-[4-[[4-(methylaminomethyl)phenyl]methyl]piperazin-1-yl]octan-3-one?
The canonical SMILES for 8-[4-[[4-(methylaminomethyl)phenyl]methyl]piperazin-1-yl]octan-3-one is CCC(=O)CCCCCN1CCN(Cc2ccc(CNC)cc2)CC1.
What is the InChIKey of 8-[4-[[4-(methylaminomethyl)phenyl]methyl]piperazin-1-yl]octan-3-one?
The InChIKey is ZBQQUWHDRIVLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O/c1-3-21(25)7-5-4-6-12-23-13-15-24(16-14-23)18-20-10-8-19(9-11-20)17-22-2/h8-11,22H,3-7,12-18H2,1-2H3.
What are the key properties of 8-[4-[[4-(methylaminomethyl)phenyl]methyl]piperazin-1-yl]octan-3-one?
8-[4-[[4-(methylaminomethyl)phenyl]methyl]piperazin-1-yl]octan-3-one has a molecular weight of 345.53 g/mol, XLogP of 3.06, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[[4-(methylaminomethyl)phenyl]methyl]piperazin-1-yl]octan-3-one is sourced from PubChem (CID 176978587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).