2-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methylbenzamide

C20H25ClN3O+ — CID 6965027

IUPAC2-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methylbenzamide
SMILESCC[NH+]1CCN(c2ccc(NC(=O)c3ccc(C)cc3Cl)cc2)CC1
InChIInChI=1S/C20H24ClN3O/c1-3-23-10-12-24(13-11-23)17-7-5-16(6-8-17)22-20(25)18-9-4-15(2)14-19(18)21/h4-9,14H,3,10-13H2,1-2H3,(H,22,25)/p+1
InChIKeyMZSRYKCCGRTXOI-UHFFFAOYSA-O
MW358.89 g/mol
LogP2.63
Rot. Bonds4

About 2-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methylbenzamide

2-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methylbenzamide (PubChem CID 6965027) has the molecular formula C20H25ClN3O+ and a molecular weight of 358.89 g/mol. Its IUPAC name is 2-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methylbenzamide
PubChem CID6965027
Molecular FormulaC20H25ClN3O+
Molecular Weight358.89 g/mol
Exact Mass358.17
IUPAC Name2-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methylbenzamide
SMILESCC[NH+]1CCN(c2ccc(NC(=O)c3ccc(C)cc3Cl)cc2)CC1
InChIInChI=1S/C20H24ClN3O/c1-3-23-10-12-24(13-11-23)17-7-5-16(6-8-17)22-20(25)18-9-4-15(2)14-19(18)21/h4-9,14H,3,10-13H2,1-2H3,(H,22,25)/p+1
InChIKeyMZSRYKCCGRTXOI-UHFFFAOYSA-O
XLogP2.63
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.89
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-chloro-4-methylbenzamide
CID 3383622
2-chloro-4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 21229733
2-chloro-4-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 1396003
2-chloro-4-methyl-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17358170
4-bromo-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide
CID 7106083
1-cyclopropyl-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide
CID 9298756
4-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-(2-oxopyrrolidin-1-yl)benzamide
CID 9291780
N-[4-(azepan-1-yl)phenyl]-2,4-dimethylbenzamide
CID 60593055
N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]furan-2-carboxamide
CID 7032662
N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-pyrrol-1-ylbenzamide
CID 9326856
2-chloro-4-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)benzamide
CID 100522105
2,4-dichloro-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzamide
CID 112502708

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methylbenzamide?
The IUPAC name of 2-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methylbenzamide (CID 6965027) is 2-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methylbenzamide?
The canonical SMILES for 2-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methylbenzamide is CC[NH+]1CCN(c2ccc(NC(=O)c3ccc(C)cc3Cl)cc2)CC1.
What is the InChIKey of 2-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methylbenzamide?
The InChIKey is MZSRYKCCGRTXOI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24ClN3O/c1-3-23-10-12-24(13-11-23)17-7-5-16(6-8-17)22-20(25)18-9-4-15(2)14-19(18)21/h4-9,14H,3,10-13H2,1-2H3,(H,22,25)/p+1.
What are the key properties of 2-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methylbenzamide?
2-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methylbenzamide has a molecular weight of 358.89 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 6965027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).