3,4-dichloro-N-[(1R,2R)-2-[methyl(2-phenylethyl)amino]cyclohexyl]benzamide

C22H26Cl2N2O — CID 54000484

IUPAC3,4-dichloro-N-[(1R,2R)-2-[methyl(2-phenylethyl)amino]cyclohexyl]benzamide
SMILESCN(CCc1ccccc1)[C@@H]1CCCC[C@H]1NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H26Cl2N2O/c1-26(14-13-16-7-3-2-4-8-16)21-10-6-5-9-20(21)25-22(27)17-11-12-18(23)19(24)15-17/h2-4,7-8,11-12,15,20-21H,5-6,9-10,13-14H2,1H3,(H,25,27)/t20-,21-/m1/s1
InChIKeyKLFQOPKOPMDGOQ-NHCUHLMSSA-N
MW405.37 g/mol
LogP5.21
Rot. Bonds6

About 3,4-dichloro-N-[(1R,2R)-2-[methyl(2-phenylethyl)amino]cyclohexyl]benzamide

3,4-dichloro-N-[(1R,2R)-2-[methyl(2-phenylethyl)amino]cyclohexyl]benzamide (PubChem CID 54000484) has the molecular formula C22H26Cl2N2O and a molecular weight of 405.37 g/mol. Its IUPAC name is 3,4-dichloro-N-[(1R,2R)-2-[methyl(2-phenylethyl)amino]cyclohexyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(1R,2R)-2-[methyl(2-phenylethyl)amino]cyclohexyl]benzamide
PubChem CID54000484
Molecular FormulaC22H26Cl2N2O
Molecular Weight405.37 g/mol
Exact Mass404.14
IUPAC Name3,4-dichloro-N-[(1R,2R)-2-[methyl(2-phenylethyl)amino]cyclohexyl]benzamide
SMILESCN(CCc1ccccc1)[C@@H]1CCCC[C@H]1NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H26Cl2N2O/c1-26(14-13-16-7-3-2-4-8-16)21-10-6-5-9-20(21)25-22(27)17-11-12-18(23)19(24)15-17/h2-4,7-8,11-12,15,20-21H,5-6,9-10,13-14H2,1H3,(H,25,27)/t20-,21-/m1/s1
InChIKeyKLFQOPKOPMDGOQ-NHCUHLMSSA-N
XLogP5.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.37
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-dichloro-N-[2-[furan-2-ylmethyl(methyl)amino]cyclohexyl]benzamide
CID 23349703
3,4-dichloro-N-[(1R,2R)-2-[furan-2-ylmethyl(methyl)amino]cyclohexyl]benzamide
CID 22807733
trans-(1R,2R)-1-N,2-N-dimethyl-2-N-(2-phenylethyl)cyclohexane-1,2-diamine
CID 96587905
3,4-dichloro-N-[2-(chloromethyl)cyclohexyl]benzamide
CID 106366901
2-N-methyl-2-N-(2-phenylethyl)-1-N-propylcyclohexane-1,2-diamine
CID 65488170
3,4-dichloro-N-[8-(2-phenylethyl)-8-azaspiro[4.5]decan-4-yl]benzamide
CID 129134913
1-N-methyl-1-N-(2-phenylethyl)-2-N-propylcycloheptane-1,2-diamine
CID 65485884
N-(1-benzylpiperidin-4-yl)-3,4-dichlorobenzamide
CID 17250317
N-[[4-benzyl-1-(dimethylamino)cyclohexyl]methyl]-3,4-dichlorobenzamide
CID 13052047
N-[(1S,2S)-2-[benzyl(methyl)amino]cyclohexyl]-2-chloroacetamide
CID 96554193
N-[(1R,2R)-2-[benzyl(methyl)amino]cyclohexyl]-2-chloroacetamide
CID 124526886
3,4-dichloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]benzamide
CID 18417010

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(1R,2R)-2-[methyl(2-phenylethyl)amino]cyclohexyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[(1R,2R)-2-[methyl(2-phenylethyl)amino]cyclohexyl]benzamide (CID 54000484) is 3,4-dichloro-N-[(1R,2R)-2-[methyl(2-phenylethyl)amino]cyclohexyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[(1R,2R)-2-[methyl(2-phenylethyl)amino]cyclohexyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[(1R,2R)-2-[methyl(2-phenylethyl)amino]cyclohexyl]benzamide is CN(CCc1ccccc1)[C@@H]1CCCC[C@H]1NC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[(1R,2R)-2-[methyl(2-phenylethyl)amino]cyclohexyl]benzamide?
The InChIKey is KLFQOPKOPMDGOQ-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H26Cl2N2O/c1-26(14-13-16-7-3-2-4-8-16)21-10-6-5-9-20(21)25-22(27)17-11-12-18(23)19(24)15-17/h2-4,7-8,11-12,15,20-21H,5-6,9-10,13-14H2,1H3,(H,25,27)/t20-,21-/m1/s1.
What are the key properties of 3,4-dichloro-N-[(1R,2R)-2-[methyl(2-phenylethyl)amino]cyclohexyl]benzamide?
3,4-dichloro-N-[(1R,2R)-2-[methyl(2-phenylethyl)amino]cyclohexyl]benzamide has a molecular weight of 405.37 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(1R,2R)-2-[methyl(2-phenylethyl)amino]cyclohexyl]benzamide is sourced from PubChem (CID 54000484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).