N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N,3-dimethylbenzamide

C19H19Cl2NO2 — CID 54275892

IUPACN-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N,3-dimethylbenzamide
SMILESCc1cccc(C(=O)N(C)C[C@@H](CC=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C19H19Cl2NO2/c1-13-4-3-5-15(10-13)19(24)22(2)12-16(8-9-23)14-6-7-17(20)18(21)11-14/h3-7,9-11,16H,8,12H2,1-2H3/t16-/m1/s1
InChIKeyRNJUJLYIPKCUBI-MRXNPFEDSA-N
MW364.27 g/mol
LogP4.75
Rot. Bonds6

About N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N,3-dimethylbenzamide

N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N,3-dimethylbenzamide (PubChem CID 54275892) has the molecular formula C19H19Cl2NO2 and a molecular weight of 364.27 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N,3-dimethylbenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N,3-dimethylbenzamide
PubChem CID54275892
Molecular FormulaC19H19Cl2NO2
Molecular Weight364.27 g/mol
Exact Mass363.08
IUPAC NameN-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N,3-dimethylbenzamide
SMILESCc1cccc(C(=O)N(C)C[C@@H](CC=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C19H19Cl2NO2/c1-13-4-3-5-15(10-13)19(24)22(2)12-16(8-9-23)14-6-7-17(20)18(21)11-14/h3-7,9-11,16H,8,12H2,1-2H3/t16-/m1/s1
InChIKeyRNJUJLYIPKCUBI-MRXNPFEDSA-N
XLogP4.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylbenzamide
CID 54492746
N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-N-ethylbenzamide
CID 22137550
tert-butyl N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylcarbamate
CID 22452656
N-(2-chloropropyl)-N,3-dimethylbenzamide
CID 63393760
N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-2-ylbutyl]-N,3-dimethylbenzamide
CID 57051966
N-[(2S)-2-(4-fluorophenyl)-4-oxobutyl]-N-methyl-3-(trifluoromethyl)benzamide
CID 174876495
N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-3,4'-piperidine]-1-ylbutyl]-N,3-dimethylbenzamide
CID 67598219
N-[2-(3,4-dichlorophenyl)propyl]-N-methylbenzamide
CID 22405750
N-[(2S)-2-(3,4-dichlorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 56976945
N-[2-(3,4-dichlorophenyl)but-3-enyl]-N-methylbenzamide
CID 19066418
3-(3,4-dichlorophenyl)-N-methoxy-N-methyl-5-oxopentanamide
CID 57063992
N-(2-amino-3-methoxypropyl)-N,3-dimethylbenzamide
CID 63753658

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N,3-dimethylbenzamide?
The IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N,3-dimethylbenzamide (CID 54275892) is N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N,3-dimethylbenzamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N,3-dimethylbenzamide?
The canonical SMILES for N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N,3-dimethylbenzamide is Cc1cccc(C(=O)N(C)C[C@@H](CC=O)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N,3-dimethylbenzamide?
The InChIKey is RNJUJLYIPKCUBI-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H19Cl2NO2/c1-13-4-3-5-15(10-13)19(24)22(2)12-16(8-9-23)14-6-7-17(20)18(21)11-14/h3-7,9-11,16H,8,12H2,1-2H3/t16-/m1/s1.
What are the key properties of N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N,3-dimethylbenzamide?
N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N,3-dimethylbenzamide has a molecular weight of 364.27 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N,3-dimethylbenzamide is sourced from PubChem (CID 54275892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).