2-benzyl-2-(dimethylamino)-1-[4-(4-ethylpiperazin-1-yl)phenyl]butan-1-one

C25H35N3O — CID 155346752

IUPAC2-benzyl-2-(dimethylamino)-1-[4-(4-ethylpiperazin-1-yl)phenyl]butan-1-one
SMILESCCN1CCN(c2ccc(C(=O)C(CC)(Cc3ccccc3)N(C)C)cc2)CC1
InChIInChI=1S/C25H35N3O/c1-5-25(26(3)4,20-21-10-8-7-9-11-21)24(29)22-12-14-23(15-13-22)28-18-16-27(6-2)17-19-28/h7-15H,5-6,16-20H2,1-4H3
InChIKeyVBCQNVJLWBAELH-UHFFFAOYSA-N
MW393.58 g/mol
LogP3.96
Rot. Bonds8

About 2-benzyl-2-(dimethylamino)-1-[4-(4-ethylpiperazin-1-yl)phenyl]butan-1-one

2-benzyl-2-(dimethylamino)-1-[4-(4-ethylpiperazin-1-yl)phenyl]butan-1-one (PubChem CID 155346752) has the molecular formula C25H35N3O and a molecular weight of 393.58 g/mol. Its IUPAC name is 2-benzyl-2-(dimethylamino)-1-[4-(4-ethylpiperazin-1-yl)phenyl]butan-1-one.

Molecular Properties

Compound Name2-benzyl-2-(dimethylamino)-1-[4-(4-ethylpiperazin-1-yl)phenyl]butan-1-one
PubChem CID155346752
Molecular FormulaC25H35N3O
Molecular Weight393.58 g/mol
Exact Mass393.28
IUPAC Name2-benzyl-2-(dimethylamino)-1-[4-(4-ethylpiperazin-1-yl)phenyl]butan-1-one
SMILESCCN1CCN(c2ccc(C(=O)C(CC)(Cc3ccccc3)N(C)C)cc2)CC1
InChIInChI=1S/C25H35N3O/c1-5-25(26(3)4,20-21-10-8-7-9-11-21)24(29)22-12-14-23(15-13-22)28-18-16-27(6-2)17-19-28/h7-15H,5-6,16-20H2,1-4H3
InChIKeyVBCQNVJLWBAELH-UHFFFAOYSA-N
XLogP3.96
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanal
CID 138623146
2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;2-hydroxy-2-methyl-1-(4-prop-1-en-2-ylphenyl)propan-1-one
CID 161064034
[1-[5-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]-2-methyl-3-oxopentan-2-yl]oxy-3-methylpentan-3-yl] 3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanoate
CID 145400643
2-benzyl-2-(dimethylamino)-3-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylphenyl)propan-1-one
CID 152691568
2-(dimethylamino)-2-[[4-[4-(dimethylamino)benzoyl]phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one
CID 153307367
2-benzyl-2-(dimethylamino)-1,3-diphenylpropan-1-one
CID 19049414
4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;methanamine
CID 145400664
2-benzyl-2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one;1,1-dichloroethane
CID 158663548
methyl 4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzenesulfonate
CID 153307368
2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;1-[9-butyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-2-methyl-2-morpholin-4-ylpropan-1-one;2-methyl-1-[9-methyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-2-morpholin-4-ylpropan-1-one
CID 54422455
2-benzyl-2-(dimethylamino)-1-[4-(2-hydroxyethoxy)phenyl]butan-1-one;methane
CID 158870745
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-phenylacetamide
CID 969221

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-(dimethylamino)-1-[4-(4-ethylpiperazin-1-yl)phenyl]butan-1-one?
The IUPAC name of 2-benzyl-2-(dimethylamino)-1-[4-(4-ethylpiperazin-1-yl)phenyl]butan-1-one (CID 155346752) is 2-benzyl-2-(dimethylamino)-1-[4-(4-ethylpiperazin-1-yl)phenyl]butan-1-one.
What is the SMILES notation for 2-benzyl-2-(dimethylamino)-1-[4-(4-ethylpiperazin-1-yl)phenyl]butan-1-one?
The canonical SMILES for 2-benzyl-2-(dimethylamino)-1-[4-(4-ethylpiperazin-1-yl)phenyl]butan-1-one is CCN1CCN(c2ccc(C(=O)C(CC)(Cc3ccccc3)N(C)C)cc2)CC1.
What is the InChIKey of 2-benzyl-2-(dimethylamino)-1-[4-(4-ethylpiperazin-1-yl)phenyl]butan-1-one?
The InChIKey is VBCQNVJLWBAELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O/c1-5-25(26(3)4,20-21-10-8-7-9-11-21)24(29)22-12-14-23(15-13-22)28-18-16-27(6-2)17-19-28/h7-15H,5-6,16-20H2,1-4H3.
What are the key properties of 2-benzyl-2-(dimethylamino)-1-[4-(4-ethylpiperazin-1-yl)phenyl]butan-1-one?
2-benzyl-2-(dimethylamino)-1-[4-(4-ethylpiperazin-1-yl)phenyl]butan-1-one has a molecular weight of 393.58 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-(dimethylamino)-1-[4-(4-ethylpiperazin-1-yl)phenyl]butan-1-one is sourced from PubChem (CID 155346752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).