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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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).