7-amino-1-(4-benzyl-3,3-dimethylpiperazin-1-yl)heptan-1-one

C20H33N3O — CID 119878630

IUPAC7-amino-1-(4-benzyl-3,3-dimethylpiperazin-1-yl)heptan-1-one
SMILESCC1(C)CN(C(=O)CCCCCCN)CCN1Cc1ccccc1
InChIInChI=1S/C20H33N3O/c1-20(2)17-22(19(24)12-8-3-4-9-13-21)14-15-23(20)16-18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17,21H2,1-2H3
InChIKeyFVLJULYQKYGJQF-UHFFFAOYSA-N
MW331.50 g/mol
LogP3.02
Rot. Bonds8

About 7-amino-1-(4-benzyl-3,3-dimethylpiperazin-1-yl)heptan-1-one

7-amino-1-(4-benzyl-3,3-dimethylpiperazin-1-yl)heptan-1-one (PubChem CID 119878630) has the molecular formula C20H33N3O and a molecular weight of 331.50 g/mol. Its IUPAC name is 7-amino-1-(4-benzyl-3,3-dimethylpiperazin-1-yl)heptan-1-one.

Molecular Properties

Compound Name7-amino-1-(4-benzyl-3,3-dimethylpiperazin-1-yl)heptan-1-one
PubChem CID119878630
Molecular FormulaC20H33N3O
Molecular Weight331.50 g/mol
Exact Mass331.26
IUPAC Name7-amino-1-(4-benzyl-3,3-dimethylpiperazin-1-yl)heptan-1-one
SMILESCC1(C)CN(C(=O)CCCCCCN)CCN1Cc1ccccc1
InChIInChI=1S/C20H33N3O/c1-20(2)17-22(19(24)12-8-3-4-9-13-21)14-15-23(20)16-18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17,21H2,1-2H3
InChIKeyFVLJULYQKYGJQF-UHFFFAOYSA-N
XLogP3.02
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-(4-benzyl-3,3-dimethylpiperazin-1-yl)pentan-1-one
CID 120565406
7-amino-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]heptan-1-one;hydrochloride
CID 119811815
1-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-methylpropan-1-one
CID 167400886
[4-(aminomethyl)oxan-4-yl]-(4-benzyl-3,3-dimethylpiperazin-1-yl)methanone;dihydrochloride
CID 120941187
7-amino-1-(3-methyl-3-phenylpiperidin-1-yl)heptan-1-one
CID 119786941
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-benzyl-3,3-dimethylpiperazin-1-yl)methanone
CID 120800062
7-amino-1-(4-phenylpiperazin-1-yl)heptan-1-one;dihydrochloride
CID 119826823
1-[2-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 86892316
4-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)butan-1-one
CID 119897008
1-(6-aminohexanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55165176
2-(4-benzyl-3,3-dimethylpiperazin-1-yl)propanoic acid
CID 119135339
4-[(4-benzyl-3,3-dimethylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122024819

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(4-benzyl-3,3-dimethylpiperazin-1-yl)heptan-1-one?
The IUPAC name of 7-amino-1-(4-benzyl-3,3-dimethylpiperazin-1-yl)heptan-1-one (CID 119878630) is 7-amino-1-(4-benzyl-3,3-dimethylpiperazin-1-yl)heptan-1-one.
What is the SMILES notation for 7-amino-1-(4-benzyl-3,3-dimethylpiperazin-1-yl)heptan-1-one?
The canonical SMILES for 7-amino-1-(4-benzyl-3,3-dimethylpiperazin-1-yl)heptan-1-one is CC1(C)CN(C(=O)CCCCCCN)CCN1Cc1ccccc1.
What is the InChIKey of 7-amino-1-(4-benzyl-3,3-dimethylpiperazin-1-yl)heptan-1-one?
The InChIKey is FVLJULYQKYGJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O/c1-20(2)17-22(19(24)12-8-3-4-9-13-21)14-15-23(20)16-18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17,21H2,1-2H3.
What are the key properties of 7-amino-1-(4-benzyl-3,3-dimethylpiperazin-1-yl)heptan-1-one?
7-amino-1-(4-benzyl-3,3-dimethylpiperazin-1-yl)heptan-1-one has a molecular weight of 331.50 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(4-benzyl-3,3-dimethylpiperazin-1-yl)heptan-1-one is sourced from PubChem (CID 119878630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).