[4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone

C17H18Cl2N3O+ — CID 7364421

IUPAC[4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C17H17Cl2N3O/c18-15-2-1-13(11-16(15)19)12-21-7-9-22(10-8-21)17(23)14-3-5-20-6-4-14/h1-6,11H,7-10,12H2/p+1
InChIKeyWNHXNILQIPKDIV-UHFFFAOYSA-O
MW351.26 g/mol
LogP1.93
Rot. Bonds3

About [4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone

[4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone (PubChem CID 7364421) has the molecular formula C17H18Cl2N3O+ and a molecular weight of 351.26 g/mol. Its IUPAC name is [4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
PubChem CID7364421
Molecular FormulaC17H18Cl2N3O+
Molecular Weight351.26 g/mol
Exact Mass350.08
IUPAC Name[4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C17H17Cl2N3O/c18-15-2-1-13(11-16(15)19)12-21-7-9-22(10-8-21)17(23)14-3-5-20-6-4-14/h1-6,11H,7-10,12H2/p+1
InChIKeyWNHXNILQIPKDIV-UHFFFAOYSA-O
XLogP1.93
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3561585
[4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 4741479
pyridin-4-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4753894
ethyl 4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-carboxylate
CID 6942868
(5-bromo-3-pyridinyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226069
1-[2-chloro-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]pyrrolidin-2-one
CID 9226697
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 86781778
[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 108536545
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3685040
(3-chlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 4745404
(4-fluoro-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226665

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone (CID 7364421) is [4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of [4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone?
The InChIKey is WNHXNILQIPKDIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17Cl2N3O/c18-15-2-1-13(11-16(15)19)12-21-7-9-22(10-8-21)17(23)14-3-5-20-6-4-14/h1-6,11H,7-10,12H2/p+1.
What are the key properties of [4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone?
[4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone has a molecular weight of 351.26 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 7364421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).