N-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-chlorobenzamide

C21H25ClN3O2+ — CID 7964636

IUPACN-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-chlorobenzamide
SMILESO=C(NCCC(=O)N1CC[NH+](Cc2ccccc2)CC1)c1ccccc1Cl
InChIInChI=1S/C21H24ClN3O2/c22-19-9-5-4-8-18(19)21(27)23-11-10-20(26)25-14-12-24(13-15-25)16-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,23,27)/p+1
InChIKeyLHHJQBQRCHCCKJ-UHFFFAOYSA-O
MW386.90 g/mol
LogP1.39
Rot. Bonds6

About N-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-chlorobenzamide

N-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-chlorobenzamide (PubChem CID 7964636) has the molecular formula C21H25ClN3O2+ and a molecular weight of 386.90 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-chlorobenzamide
PubChem CID7964636
Molecular FormulaC21H25ClN3O2+
Molecular Weight386.90 g/mol
Exact Mass386.16
IUPAC NameN-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-chlorobenzamide
SMILESO=C(NCCC(=O)N1CC[NH+](Cc2ccccc2)CC1)c1ccccc1Cl
InChIInChI=1S/C21H24ClN3O2/c22-19-9-5-4-8-18(19)21(27)23-11-10-20(26)25-14-12-24(13-15-25)16-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,23,27)/p+1
InChIKeyLHHJQBQRCHCCKJ-UHFFFAOYSA-O
XLogP1.39
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 28709231
2-chloro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]benzamide
CID 9226247
2,3-dichloro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 18157050
N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4-dichlorobenzamide
CID 2106254
2-chloro-N-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]benzamide
CID 18129615
2-chloro-N-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]benzamide
CID 9109853
1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-phenylethanone
CID 4745609
2-chloro-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzamide
CID 9180673
3,4-dichloro-2-hydroxy-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 56782028
2-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]benzamide
CID 18135466
4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]benzamide
CID 9226273
2,4-dichloro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]benzamide
CID 9226177

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-chlorobenzamide?
The IUPAC name of N-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-chlorobenzamide (CID 7964636) is N-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-chlorobenzamide.
What is the SMILES notation for N-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-chlorobenzamide?
The canonical SMILES for N-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-chlorobenzamide is O=C(NCCC(=O)N1CC[NH+](Cc2ccccc2)CC1)c1ccccc1Cl.
What is the InChIKey of N-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-chlorobenzamide?
The InChIKey is LHHJQBQRCHCCKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24ClN3O2/c22-19-9-5-4-8-18(19)21(27)23-11-10-20(26)25-14-12-24(13-15-25)16-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,23,27)/p+1.
What are the key properties of N-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-chlorobenzamide?
N-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-chlorobenzamide has a molecular weight of 386.90 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-chlorobenzamide is sourced from PubChem (CID 7964636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).