5-bromo-2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide

C22H28BrClN4O — CID 43956712

IUPAC5-bromo-2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide
SMILESCN1CCN(C(CNC(=O)c2cc(Br)ccc2Cl)c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C22H28BrClN4O/c1-26(2)18-7-4-16(5-8-18)21(28-12-10-27(3)11-13-28)15-25-22(29)19-14-17(23)6-9-20(19)24/h4-9,14,21H,10-13,15H2,1-3H3,(H,25,29)
InChIKeyOHQCMIFICDHUAU-UHFFFAOYSA-N
MW479.85 g/mol
LogP3.89
Rot. Bonds6

About 5-bromo-2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide

5-bromo-2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide (PubChem CID 43956712) has the molecular formula C22H28BrClN4O and a molecular weight of 479.85 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide
PubChem CID43956712
Molecular FormulaC22H28BrClN4O
Molecular Weight479.85 g/mol
Exact Mass478.11
IUPAC Name5-bromo-2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide
SMILESCN1CCN(C(CNC(=O)c2cc(Br)ccc2Cl)c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C22H28BrClN4O/c1-26(2)18-7-4-16(5-8-18)21(28-12-10-27(3)11-13-28)15-25-22(29)19-14-17(23)6-9-20(19)24/h4-9,14,21H,10-13,15H2,1-3H3,(H,25,29)
InChIKeyOHQCMIFICDHUAU-UHFFFAOYSA-N
XLogP3.89
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.85
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 51629701
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-fluorobenzamide
CID 7497127
2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-nitrobenzamide
CID 43956078
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-oxochromene-3-carboxamide
CID 51628649
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-methylpropanamide
CID 7497230
N'-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N-ethyloxamide
CID 18583687
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide
CID 43956751
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-propan-2-yloxamide
CID 18583688
N'-tert-butyl-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 7645376
2,4-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]benzamide
CID 43956151
3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide
CID 7497289
N'-(3-chlorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30642833

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The IUPAC name of 5-bromo-2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide (CID 43956712) is 5-bromo-2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide is CN1CCN(C(CNC(=O)c2cc(Br)ccc2Cl)c2ccc(N(C)C)cc2)CC1.
What is the InChIKey of 5-bromo-2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The InChIKey is OHQCMIFICDHUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrClN4O/c1-26(2)18-7-4-16(5-8-18)21(28-12-10-27(3)11-13-28)15-25-22(29)19-14-17(23)6-9-20(19)24/h4-9,14,21H,10-13,15H2,1-3H3,(H,25,29).
What are the key properties of 5-bromo-2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide?
5-bromo-2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide has a molecular weight of 479.85 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 43956712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).