2,4-dichloro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]benzamide

C19H21Cl2N4O2+ — CID 9226177

IUPAC2,4-dichloro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]benzamide
SMILESO=C(NCC(=O)N1CC[NH+](Cc2ccncc2)CC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H20Cl2N4O2/c20-15-1-2-16(17(21)11-15)19(27)23-12-18(26)25-9-7-24(8-10-25)13-14-3-5-22-6-4-14/h1-6,11H,7-10,12-13H2,(H,23,27)/p+1
InChIKeyKALDRJZISCYCJG-UHFFFAOYSA-O
MW408.31 g/mol
LogP1.05
Rot. Bonds5

About 2,4-dichloro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]benzamide

2,4-dichloro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]benzamide (PubChem CID 9226177) has the molecular formula C19H21Cl2N4O2+ and a molecular weight of 408.31 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]benzamide
PubChem CID9226177
Molecular FormulaC19H21Cl2N4O2+
Molecular Weight408.31 g/mol
Exact Mass407.10
IUPAC Name2,4-dichloro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]benzamide
SMILESO=C(NCC(=O)N1CC[NH+](Cc2ccncc2)CC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H20Cl2N4O2/c20-15-1-2-16(17(21)11-15)19(27)23-12-18(26)25-9-7-24(8-10-25)13-14-3-5-22-6-4-14/h1-6,11H,7-10,12-13H2,(H,23,27)/p+1
InChIKeyKALDRJZISCYCJG-UHFFFAOYSA-O
XLogP1.05
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]benzamide
CID 9226247
N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4-dichlorobenzamide
CID 2106254
2,5-dichloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 70640697
3-chloro-N-(2-oxo-2-piperidin-1-ylethyl)pyridine-4-carboxamide
CID 112695851
N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]-2-phenoxyacetamide
CID 9226163
(5-chloro-2-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226327
2-(4-chloro-2,6-dimethylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 9226241
2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]acetamide
CID 9226367
(E)-3-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9226079
2,4-dichloro-N-[2-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-2-oxoethyl]benzamide
CID 86905185
4-chloro-2-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 61177799
2,4-dichloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 2395344

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]benzamide (CID 9226177) is 2,4-dichloro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]benzamide is O=C(NCC(=O)N1CC[NH+](Cc2ccncc2)CC1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]benzamide?
The InChIKey is KALDRJZISCYCJG-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20Cl2N4O2/c20-15-1-2-16(17(21)11-15)19(27)23-12-18(26)25-9-7-24(8-10-25)13-14-3-5-22-6-4-14/h1-6,11H,7-10,12-13H2,(H,23,27)/p+1.
What are the key properties of 2,4-dichloro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]benzamide?
2,4-dichloro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]benzamide has a molecular weight of 408.31 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]benzamide is sourced from PubChem (CID 9226177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).