3-(4-benzylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylbutyl)-3-oxopropanamide

C21H33N3O2 — CID 108964802

IUPAC3-(4-benzylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylbutyl)-3-oxopropanamide
SMILESCC(C)CCNC(=O)C(C)(C)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H33N3O2/c1-17(2)10-11-22-19(25)21(3,4)20(26)24-14-12-23(13-15-24)16-18-8-6-5-7-9-18/h5-9,17H,10-16H2,1-4H3,(H,22,25)
InChIKeyLDJDPVOJVDQUOY-UHFFFAOYSA-N
MW359.51 g/mol
LogP2.52
Rot. Bonds7

About 3-(4-benzylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylbutyl)-3-oxopropanamide

3-(4-benzylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylbutyl)-3-oxopropanamide (PubChem CID 108964802) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylbutyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylbutyl)-3-oxopropanamide
PubChem CID108964802
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name3-(4-benzylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylbutyl)-3-oxopropanamide
SMILESCC(C)CCNC(=O)C(C)(C)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H33N3O2/c1-17(2)10-11-22-19(25)21(3,4)20(26)24-14-12-23(13-15-24)16-18-8-6-5-7-9-18/h5-9,17H,10-16H2,1-4H3,(H,22,25)
InChIKeyLDJDPVOJVDQUOY-UHFFFAOYSA-N
XLogP2.52
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzylpiperazine-1-carbonyl)-N-(3-methylbutyl)cyclopropane-1-carboxamide
CID 108978115
2,2-dimethyl-N-(3-methylbutyl)-N'-(2-phenylethyl)propanediamide
CID 108963827
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2,2-dimethylpropanamide
CID 37165106
2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxo-N-(2-phenylethyl)propanamide
CID 108960695
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide
CID 39984129
1-(4-benzylpiperazin-1-yl)-5-methylhexan-1-one
CID 143244837
(4-benzylpiperazin-1-yl)-[6-(3-methylbutylamino)-3-pyridinyl]methanone
CID 109159553
1-(4-benzylpiperazin-1-yl)-2,2-dimethyl-3-(3-methylpiperidin-1-yl)propane-1,3-dione
CID 108964806
(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone
CID 109309440
(4-benzylpiperazin-1-yl)-[5-(3-methylbutylamino)-3-pyridinyl]methanone
CID 109237466
1-(4-benzyl-1,4-diazepan-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 10568410
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylbutyl)-3-oxopropanamide?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylbutyl)-3-oxopropanamide (CID 108964802) is 3-(4-benzylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylbutyl)-3-oxopropanamide.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylbutyl)-3-oxopropanamide?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylbutyl)-3-oxopropanamide is CC(C)CCNC(=O)C(C)(C)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylbutyl)-3-oxopropanamide?
The InChIKey is LDJDPVOJVDQUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-17(2)10-11-22-19(25)21(3,4)20(26)24-14-12-23(13-15-24)16-18-8-6-5-7-9-18/h5-9,17H,10-16H2,1-4H3,(H,22,25).
What are the key properties of 3-(4-benzylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylbutyl)-3-oxopropanamide?
3-(4-benzylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylbutyl)-3-oxopropanamide has a molecular weight of 359.51 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylbutyl)-3-oxopropanamide is sourced from PubChem (CID 108964802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).