1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-2-pyridin-3-ylethanone

C20H26N4O — CID 110753929

IUPAC1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-2-pyridin-3-ylethanone
SMILESCN(C)C(C(=O)N1CCN(Cc2ccccc2)CC1)c1cccnc1
InChIInChI=1S/C20H26N4O/c1-22(2)19(18-9-6-10-21-15-18)20(25)24-13-11-23(12-14-24)16-17-7-4-3-5-8-17/h3-10,15,19H,11-14,16H2,1-2H3
InChIKeyOQVVYGNHZSMRBT-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.03
Rot. Bonds5

About 1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-2-pyridin-3-ylethanone

1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-2-pyridin-3-ylethanone (PubChem CID 110753929) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-2-pyridin-3-ylethanone
PubChem CID110753929
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-2-pyridin-3-ylethanone
SMILESCN(C)C(C(=O)N1CCN(Cc2ccccc2)CC1)c1cccnc1
InChIInChI=1S/C20H26N4O/c1-22(2)19(18-9-6-10-21-15-18)20(25)24-13-11-23(12-14-24)16-17-7-4-3-5-8-17/h3-10,15,19H,11-14,16H2,1-2H3
InChIKeyOQVVYGNHZSMRBT-UHFFFAOYSA-N
XLogP2.03
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(dimethylamino)-1-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethanone
CID 110753896
(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 97205848
2-(dimethylamino)-2-pyridin-3-yl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110753947
(2R)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 97202274
2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid
CID 114897633
1-(4-benzylpiperazin-1-yl)-2-phenylpropan-1-one
CID 71304914
N-benzyl-2-(dimethylamino)-N-methyl-2-pyridin-3-ylacetamide
CID 110753905
(2R)-1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)but-3-en-1-one
CID 89177268
1-(azetidin-1-yl)-2-(dimethylamino)-2-phenylethanone
CID 143781078
(2S)-2-amino-1-(4-benzylpiperazin-1-yl)-2-phenylethanone;dihydrochloride
CID 171689425
(2R)-2-(3-methylphenyl)-2-[[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]amino]acetic acid
CID 126438621
1-(4-benzylpiperazin-1-yl)-2-ethylbutan-1-one
CID 1092017

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-2-pyridin-3-ylethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-2-pyridin-3-ylethanone (CID 110753929) is 1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-2-pyridin-3-ylethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-2-pyridin-3-ylethanone is CN(C)C(C(=O)N1CCN(Cc2ccccc2)CC1)c1cccnc1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-2-pyridin-3-ylethanone?
The InChIKey is OQVVYGNHZSMRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-22(2)19(18-9-6-10-21-15-18)20(25)24-13-11-23(12-14-24)16-17-7-4-3-5-8-17/h3-10,15,19H,11-14,16H2,1-2H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-2-pyridin-3-ylethanone?
1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-2-pyridin-3-ylethanone has a molecular weight of 338.45 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-2-pyridin-3-ylethanone is sourced from PubChem (CID 110753929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).