N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4-dichlorobenzamide

C20H22Cl2N3O2+ — CID 2106254

IUPACN-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4-dichlorobenzamide
SMILESO=C(NCC(=O)N1CC[NH+](Cc2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H21Cl2N3O2/c21-17-7-6-16(12-18(17)22)20(27)23-13-19(26)25-10-8-24(9-11-25)14-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,23,27)/p+1
InChIKeyQMWQWLAYDATQJR-UHFFFAOYSA-O
MW407.32 g/mol
LogP1.65
Rot. Bonds5

About N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4-dichlorobenzamide

N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4-dichlorobenzamide (PubChem CID 2106254) has the molecular formula C20H22Cl2N3O2+ and a molecular weight of 407.32 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4-dichlorobenzamide
PubChem CID2106254
Molecular FormulaC20H22Cl2N3O2+
Molecular Weight407.32 g/mol
Exact Mass406.11
IUPAC NameN-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4-dichlorobenzamide
SMILESO=C(NCC(=O)N1CC[NH+](Cc2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H21Cl2N3O2/c21-17-7-6-16(12-18(17)22)20(27)23-13-19(26)25-10-8-24(9-11-25)14-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,23,27)/p+1
InChIKeyQMWQWLAYDATQJR-UHFFFAOYSA-O
XLogP1.65
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dichlorobenzamide
CID 2106255
N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-bromobenzamide
CID 2420335
2-chloro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]benzamide
CID 9226247
N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-3,4-dichlorobenzamide
CID 119373866
2,4-dichloro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]benzamide
CID 9226177
N-[2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-2-oxoethyl]-3,4-dichlorobenzamide
CID 34432708
4-benzyl-N-(3,4-dichlorophenyl)piperazin-4-ium-1-carboxamide
CID 7359826
N-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-chlorobenzamide
CID 7964636
3,4-dichloro-N-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzamide
CID 86846006
3,4-dichloro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 27665451
N-[2-(benzylamino)-2-oxoethyl]-3,4-dichlorobenzamide
CID 9336870
3,4-dichloro-N-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 78803732

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4-dichlorobenzamide?
The IUPAC name of N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4-dichlorobenzamide (CID 2106254) is N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4-dichlorobenzamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4-dichlorobenzamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4-dichlorobenzamide is O=C(NCC(=O)N1CC[NH+](Cc2ccccc2)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4-dichlorobenzamide?
The InChIKey is QMWQWLAYDATQJR-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21Cl2N3O2/c21-17-7-6-16(12-18(17)22)20(27)23-13-19(26)25-10-8-24(9-11-25)14-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,23,27)/p+1.
What are the key properties of N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4-dichlorobenzamide?
N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4-dichlorobenzamide has a molecular weight of 407.32 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4-dichlorobenzamide is sourced from PubChem (CID 2106254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).