(5-bromo-3-pyridinyl)-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanone

C17H18BrClN3O+ — CID 8642811

IUPAC(5-bromo-3-pyridinyl)-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESO=C(c1cncc(Br)c1)N1CC[NH+](Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H17BrClN3O/c18-15-9-14(10-20-11-15)17(23)22-6-4-21(5-7-22)12-13-2-1-3-16(19)8-13/h1-3,8-11H,4-7,12H2/p+1
InChIKeyAZDDKRLWHCQHTR-UHFFFAOYSA-O
MW395.71 g/mol
LogP2.04
Rot. Bonds3

About (5-bromo-3-pyridinyl)-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanone

(5-bromo-3-pyridinyl)-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanone (PubChem CID 8642811) has the molecular formula C17H18BrClN3O+ and a molecular weight of 395.71 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanone
PubChem CID8642811
Molecular FormulaC17H18BrClN3O+
Molecular Weight395.71 g/mol
Exact Mass394.03
IUPAC Name(5-bromo-3-pyridinyl)-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESO=C(c1cncc(Br)c1)N1CC[NH+](Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H17BrClN3O/c18-15-9-14(10-20-11-15)17(23)22-6-4-21(5-7-22)12-13-2-1-3-16(19)8-13/h1-3,8-11H,4-7,12H2/p+1
InChIKeyAZDDKRLWHCQHTR-UHFFFAOYSA-O
XLogP2.04
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.71
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5-bromo-3-pyridinyl)-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanone with MolForge

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Related Compounds

[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3561585
(5-bromo-3-pyridinyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226069
(5-bromo-3-pyridinyl)-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9180582
(3-chlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 4745404
4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]benzonitrile
CID 8623891
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 4748215
(3-chlorophenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4744245
1-[[3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 9183493
5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-methylbenzenesulfonamide
CID 9092845
[4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 7364421
(5-bromo-3-pyridinyl)-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]methanone
CID 69320642
(3-chlorophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748242

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanone (CID 8642811) is (5-bromo-3-pyridinyl)-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanone is O=C(c1cncc(Br)c1)N1CC[NH+](Cc2cccc(Cl)c2)CC1.
What is the InChIKey of (5-bromo-3-pyridinyl)-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanone?
The InChIKey is AZDDKRLWHCQHTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17BrClN3O/c18-15-9-14(10-20-11-15)17(23)22-6-4-21(5-7-22)12-13-2-1-3-16(19)8-13/h1-3,8-11H,4-7,12H2/p+1.
What are the key properties of (5-bromo-3-pyridinyl)-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanone?
(5-bromo-3-pyridinyl)-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanone has a molecular weight of 395.71 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 8642811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).