3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide

C19H23BrN4O — CID 55988850

IUPAC3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(CN2CCN(c3ccc(Br)cn3)CC2)c1
InChIInChI=1S/C19H23BrN4O/c1-22(2)19(25)16-5-3-4-15(12-16)14-23-8-10-24(11-9-23)18-7-6-17(20)13-21-18/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyMWMIVCCJBVUNJO-UHFFFAOYSA-N
MW403.32 g/mol
LogP2.87
Rot. Bonds4

About 3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide

3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide (PubChem CID 55988850) has the molecular formula C19H23BrN4O and a molecular weight of 403.32 g/mol. Its IUPAC name is 3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide
PubChem CID55988850
Molecular FormulaC19H23BrN4O
Molecular Weight403.32 g/mol
Exact Mass402.11
IUPAC Name3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(CN2CCN(c3ccc(Br)cn3)CC2)c1
InChIInChI=1S/C19H23BrN4O/c1-22(2)19(25)16-5-3-4-15(12-16)14-23-8-10-24(11-9-23)18-7-6-17(20)13-21-18/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyMWMIVCCJBVUNJO-UHFFFAOYSA-N
XLogP2.87
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]benzoic acid
CID 122028627
3-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]-N,N-dimethylbenzamide
CID 95309881
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide
CID 43918658
6-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]pyridine-3-carboxamide
CID 174565375
3-[6-(azepan-1-yl)-3-pyridinyl]-N,N-dimethylbenzamide
CID 53150002
6-(4-benzylpiperazin-1-yl)-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide
CID 109154403
N,N-dimethyl-3-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]benzamide
CID 58006679
N,N-dimethyl-3-[2-[[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668806
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl acetate
CID 91886723
[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone
CID 86981441
6-(4-benzylpiperazin-1-yl)-N-phenylpyridine-3-carboxamide
CID 109159539
3-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-N,N-dimethylbenzamide
CID 55988324

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide (CID 55988850) is 3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(CN2CCN(c3ccc(Br)cn3)CC2)c1.
What is the InChIKey of 3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide?
The InChIKey is MWMIVCCJBVUNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O/c1-22(2)19(25)16-5-3-4-15(12-16)14-23-8-10-24(11-9-23)18-7-6-17(20)13-21-18/h3-7,12-13H,8-11,14H2,1-2H3.
What are the key properties of 3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide?
3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide has a molecular weight of 403.32 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 55988850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).