2-bromo-N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]benzamide

C23H28BrClN2O — CID 66993402

IUPAC2-bromo-N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]benzamide
SMILESCN(C)C(c1ccc(Cl)cc1)C1CCC(CNC(=O)c2ccccc2Br)CC1
InChIInChI=1S/C23H28BrClN2O/c1-27(2)22(18-11-13-19(25)14-12-18)17-9-7-16(8-10-17)15-26-23(28)20-5-3-4-6-21(20)24/h3-6,11-14,16-17,22H,7-10,15H2,1-2H3,(H,26,28)
InChIKeyGIRYIHXZACRKOH-UHFFFAOYSA-N
MW463.85 g/mol
LogP5.94
Rot. Bonds6

About 2-bromo-N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]benzamide

2-bromo-N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]benzamide (PubChem CID 66993402) has the molecular formula C23H28BrClN2O and a molecular weight of 463.85 g/mol. Its IUPAC name is 2-bromo-N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]benzamide
PubChem CID66993402
Molecular FormulaC23H28BrClN2O
Molecular Weight463.85 g/mol
Exact Mass462.11
IUPAC Name2-bromo-N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]benzamide
SMILESCN(C)C(c1ccc(Cl)cc1)C1CCC(CNC(=O)c2ccccc2Br)CC1
InChIInChI=1S/C23H28BrClN2O/c1-27(2)22(18-11-13-19(25)14-12-18)17-9-7-16(8-10-17)15-26-23(28)20-5-3-4-6-21(20)24/h3-6,11-14,16-17,22H,7-10,15H2,1-2H3,(H,26,28)
InChIKeyGIRYIHXZACRKOH-UHFFFAOYSA-N
XLogP5.94
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.85
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-methyl-5-phenylfuran-3-carboxamide
CID 91062196
2-bromo-N-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]benzamide
CID 112503708
N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-(3-methoxyphenyl)acetamide
CID 66994392
2-[(3,4-dichlorophenyl)sulfonyl-methylamino]-N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]benzamide
CID 25107250
2-bromo-N-(thian-4-ylmethyl)benzamide
CID 115625164
5-chloro-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-4-methoxythiophene-3-carboxamide
CID 91569884
2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]benzamide
CID 66756082
2-bromo-N-(thiolan-3-ylmethyl)benzamide
CID 107296407
N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-methyl-5-phenylfuran-3-carboxamide
CID 91061085
3-bromo-2-chloro-N-(cyclobutylmethyl)benzamide
CID 103988581
N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-3,3-dimethylbutanamide
CID 66994456
N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-phenylacetamide
CID 67357717

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]benzamide?
The IUPAC name of 2-bromo-N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]benzamide (CID 66993402) is 2-bromo-N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]benzamide.
What is the SMILES notation for 2-bromo-N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]benzamide?
The canonical SMILES for 2-bromo-N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]benzamide is CN(C)C(c1ccc(Cl)cc1)C1CCC(CNC(=O)c2ccccc2Br)CC1.
What is the InChIKey of 2-bromo-N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]benzamide?
The InChIKey is GIRYIHXZACRKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrClN2O/c1-27(2)22(18-11-13-19(25)14-12-18)17-9-7-16(8-10-17)15-26-23(28)20-5-3-4-6-21(20)24/h3-6,11-14,16-17,22H,7-10,15H2,1-2H3,(H,26,28).
What are the key properties of 2-bromo-N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]benzamide?
2-bromo-N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]benzamide has a molecular weight of 463.85 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]benzamide is sourced from PubChem (CID 66993402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).