4-bromo-N-[3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-oxopropyl]benzamide

C20H23BrClN3O2 — CID 43003283

IUPAC4-bromo-N-[3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-oxopropyl]benzamide
SMILESCN(C)C(CNC(=O)CCNC(=O)c1ccc(Br)cc1)c1ccccc1Cl
InChIInChI=1S/C20H23BrClN3O2/c1-25(2)18(16-5-3-4-6-17(16)22)13-24-19(26)11-12-23-20(27)14-7-9-15(21)10-8-14/h3-10,18H,11-13H2,1-2H3,(H,23,27)(H,24,26)
InChIKeySMCKTASFQPCHJZ-UHFFFAOYSA-N
MW452.78 g/mol
LogP3.64
Rot. Bonds8

About 4-bromo-N-[3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-oxopropyl]benzamide

4-bromo-N-[3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-oxopropyl]benzamide (PubChem CID 43003283) has the molecular formula C20H23BrClN3O2 and a molecular weight of 452.78 g/mol. Its IUPAC name is 4-bromo-N-[3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-oxopropyl]benzamide
PubChem CID43003283
Molecular FormulaC20H23BrClN3O2
Molecular Weight452.78 g/mol
Exact Mass451.07
IUPAC Name4-bromo-N-[3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-oxopropyl]benzamide
SMILESCN(C)C(CNC(=O)CCNC(=O)c1ccc(Br)cc1)c1ccccc1Cl
InChIInChI=1S/C20H23BrClN3O2/c1-25(2)18(16-5-3-4-6-17(16)22)13-24-19(26)11-12-23-20(27)14-7-9-15(21)10-8-14/h3-10,18H,11-13H2,1-2H3,(H,23,27)(H,24,26)
InChIKeySMCKTASFQPCHJZ-UHFFFAOYSA-N
XLogP3.64
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.78
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-bromo-N-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]benzamide
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CID 18161704
7-amino-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]heptanamide;dihydrochloride
CID 119832233
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 110622059
4-bromo-N-[3-[2-(methylamino)propylamino]-3-oxopropyl]benzamide
CID 120831395
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-6-methylpyridine-3-carboxamide
CID 43044703
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 110302779
N-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 42033058
N-[4-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-4-oxobutyl]benzamide
CID 55364516

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-oxopropyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-oxopropyl]benzamide (CID 43003283) is 4-bromo-N-[3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-oxopropyl]benzamide is CN(C)C(CNC(=O)CCNC(=O)c1ccc(Br)cc1)c1ccccc1Cl.
What is the InChIKey of 4-bromo-N-[3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-oxopropyl]benzamide?
The InChIKey is SMCKTASFQPCHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrClN3O2/c1-25(2)18(16-5-3-4-6-17(16)22)13-24-19(26)11-12-23-20(27)14-7-9-15(21)10-8-14/h3-10,18H,11-13H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of 4-bromo-N-[3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-oxopropyl]benzamide?
4-bromo-N-[3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-oxopropyl]benzamide has a molecular weight of 452.78 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 43003283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).