3,4-dichloro-N-[(2S)-2-(dimethylamino)-3-(2,6-dimethyl-4-propanoylphenyl)propyl]benzamide

C23H28Cl2N2O2 — CID 158287477

IUPAC3,4-dichloro-N-[(2S)-2-(dimethylamino)-3-(2,6-dimethyl-4-propanoylphenyl)propyl]benzamide
SMILESCCC(=O)c1cc(C)c(C[C@@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N(C)C)c(C)c1
InChIInChI=1S/C23H28Cl2N2O2/c1-6-22(28)17-9-14(2)19(15(3)10-17)12-18(27(4)5)13-26-23(29)16-7-8-20(24)21(25)11-16/h7-11,18H,6,12-13H2,1-5H3,(H,26,29)/t18-/m0/s1
InChIKeyGKYLYIQQMYLJFE-SFHVURJKSA-N
MW435.40 g/mol
LogP5.11
Rot. Bonds8

About 3,4-dichloro-N-[(2S)-2-(dimethylamino)-3-(2,6-dimethyl-4-propanoylphenyl)propyl]benzamide

3,4-dichloro-N-[(2S)-2-(dimethylamino)-3-(2,6-dimethyl-4-propanoylphenyl)propyl]benzamide (PubChem CID 158287477) has the molecular formula C23H28Cl2N2O2 and a molecular weight of 435.40 g/mol. Its IUPAC name is 3,4-dichloro-N-[(2S)-2-(dimethylamino)-3-(2,6-dimethyl-4-propanoylphenyl)propyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(2S)-2-(dimethylamino)-3-(2,6-dimethyl-4-propanoylphenyl)propyl]benzamide
PubChem CID158287477
Molecular FormulaC23H28Cl2N2O2
Molecular Weight435.40 g/mol
Exact Mass434.15
IUPAC Name3,4-dichloro-N-[(2S)-2-(dimethylamino)-3-(2,6-dimethyl-4-propanoylphenyl)propyl]benzamide
SMILESCCC(=O)c1cc(C)c(C[C@@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N(C)C)c(C)c1
InChIInChI=1S/C23H28Cl2N2O2/c1-6-22(28)17-9-14(2)19(15(3)10-17)12-18(27(4)5)13-26-23(29)16-7-8-20(24)21(25)11-16/h7-11,18H,6,12-13H2,1-5H3,(H,26,29)/t18-/m0/s1
InChIKeyGKYLYIQQMYLJFE-SFHVURJKSA-N
XLogP5.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.40
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2S)-3-[(3-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide
CID 139569041
4-[(2S)-3-[(3-chlorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide
CID 139568835
N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-fluoro-4-(trifluoromethyl)benzamide
CID 139568921
3,4-dichloro-N-[2-[ethyl(methyl)amino]ethyl]benzamide
CID 140914054
N-(3-bromo-2-methylpropyl)-3,4-dichlorobenzamide
CID 114313406
methyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate
CID 103492691
4-chloro-3-(diethylsulfamoyl)-N-[2-(dimethylamino)-3-phenylpropyl]benzamide
CID 4876896
N-(3-amino-2-methylpropyl)-3,4-dichlorobenzamide
CID 115267427
4-chloro-N-ethyl-3-methylbenzamide
CID 18712033
3,4-dichloro-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]benzamide
CID 17458646
N-[2-[acetyl(propan-2-yl)amino]ethyl]-3,4-dichlorobenzamide
CID 113051988
2,6-dichloro-N-[2-(dimethylamino)-3-phenylpropyl]pyridine-4-carboxamide
CID 86918031

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(2S)-2-(dimethylamino)-3-(2,6-dimethyl-4-propanoylphenyl)propyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[(2S)-2-(dimethylamino)-3-(2,6-dimethyl-4-propanoylphenyl)propyl]benzamide (CID 158287477) is 3,4-dichloro-N-[(2S)-2-(dimethylamino)-3-(2,6-dimethyl-4-propanoylphenyl)propyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[(2S)-2-(dimethylamino)-3-(2,6-dimethyl-4-propanoylphenyl)propyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[(2S)-2-(dimethylamino)-3-(2,6-dimethyl-4-propanoylphenyl)propyl]benzamide is CCC(=O)c1cc(C)c(C[C@@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N(C)C)c(C)c1.
What is the InChIKey of 3,4-dichloro-N-[(2S)-2-(dimethylamino)-3-(2,6-dimethyl-4-propanoylphenyl)propyl]benzamide?
The InChIKey is GKYLYIQQMYLJFE-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28Cl2N2O2/c1-6-22(28)17-9-14(2)19(15(3)10-17)12-18(27(4)5)13-26-23(29)16-7-8-20(24)21(25)11-16/h7-11,18H,6,12-13H2,1-5H3,(H,26,29)/t18-/m0/s1.
What are the key properties of 3,4-dichloro-N-[(2S)-2-(dimethylamino)-3-(2,6-dimethyl-4-propanoylphenyl)propyl]benzamide?
3,4-dichloro-N-[(2S)-2-(dimethylamino)-3-(2,6-dimethyl-4-propanoylphenyl)propyl]benzamide has a molecular weight of 435.40 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(2S)-2-(dimethylamino)-3-(2,6-dimethyl-4-propanoylphenyl)propyl]benzamide is sourced from PubChem (CID 158287477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).