3-chloro-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide

C19H23ClN3O+ — CID 3480047

IUPAC3-chloro-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide
SMILESO=C(NCC[NH+]1CCN(c2ccccc2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C19H22ClN3O/c20-17-6-4-5-16(15-17)19(24)21-9-10-22-11-13-23(14-12-22)18-7-2-1-3-8-18/h1-8,15H,9-14H2,(H,21,24)/p+1
InChIKeyAYFUQSCVEADART-UHFFFAOYSA-O
MW344.87 g/mol
LogP1.47
Rot. Bonds5

About 3-chloro-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide

3-chloro-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide (PubChem CID 3480047) has the molecular formula C19H23ClN3O+ and a molecular weight of 344.87 g/mol. Its IUPAC name is 3-chloro-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide
PubChem CID3480047
Molecular FormulaC19H23ClN3O+
Molecular Weight344.87 g/mol
Exact Mass344.15
IUPAC Name3-chloro-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide
SMILESO=C(NCC[NH+]1CCN(c2ccccc2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C19H22ClN3O/c20-17-6-4-5-16(15-17)19(24)21-9-10-22-11-13-23(14-12-22)18-7-2-1-3-8-18/h1-8,15H,9-14H2,(H,21,24)/p+1
InChIKeyAYFUQSCVEADART-UHFFFAOYSA-O
XLogP1.47
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.87
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide
CID 4995663
3-chloro-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 6919317
3-chloro-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]benzamide
CID 24737765
3-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide
CID 42266643
N-[2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 4067221
8-chloro-N-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-6-methylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 3263526
3-methyl-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]benzohydrazide
CID 7891809
3-chloro-N-(2-morpholin-4-ylethyl)benzamide
CID 669179
3-chloro-N-(2-hydroxyethyl)benzamide
CID 2181761
3-chloro-N-(2-piperidin-1-ylethyl)benzamide
CID 4581034
3-[(3-chlorobenzoyl)amino]-N-[2-(2-chlorophenyl)ethyl]-4-[4-[2-(dimethylamino)ethyl]piperazin-4-ium-1-yl]benzamide
CID 163421344
N-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-2-(3,4-dimethylphenyl)quinoline-4-carboxamide
CID 5060544

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide?
The IUPAC name of 3-chloro-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide (CID 3480047) is 3-chloro-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide is O=C(NCC[NH+]1CCN(c2ccccc2)CC1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide?
The InChIKey is AYFUQSCVEADART-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22ClN3O/c20-17-6-4-5-16(15-17)19(24)21-9-10-22-11-13-23(14-12-22)18-7-2-1-3-8-18/h1-8,15H,9-14H2,(H,21,24)/p+1.
What are the key properties of 3-chloro-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide?
3-chloro-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide has a molecular weight of 344.87 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide is sourced from PubChem (CID 3480047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).