4-bromo-N-[1-(4-chlorophenyl)ethyl]-3,5-dimethoxy-N-methylbenzamide

C18H19BrClNO3 — CID 46580574

IUPAC4-bromo-N-[1-(4-chlorophenyl)ethyl]-3,5-dimethoxy-N-methylbenzamide
SMILESCOc1cc(C(=O)N(C)C(C)c2ccc(Cl)cc2)cc(OC)c1Br
InChIInChI=1S/C18H19BrClNO3/c1-11(12-5-7-14(20)8-6-12)21(2)18(22)13-9-15(23-3)17(19)16(10-13)24-4/h5-11H,1-4H3
InChIKeyRQHBGWIJDGHLOS-UHFFFAOYSA-N
MW412.71 g/mol
LogP4.95
Rot. Bonds5

About 4-bromo-N-[1-(4-chlorophenyl)ethyl]-3,5-dimethoxy-N-methylbenzamide

4-bromo-N-[1-(4-chlorophenyl)ethyl]-3,5-dimethoxy-N-methylbenzamide (PubChem CID 46580574) has the molecular formula C18H19BrClNO3 and a molecular weight of 412.71 g/mol. Its IUPAC name is 4-bromo-N-[1-(4-chlorophenyl)ethyl]-3,5-dimethoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[1-(4-chlorophenyl)ethyl]-3,5-dimethoxy-N-methylbenzamide
PubChem CID46580574
Molecular FormulaC18H19BrClNO3
Molecular Weight412.71 g/mol
Exact Mass411.02
IUPAC Name4-bromo-N-[1-(4-chlorophenyl)ethyl]-3,5-dimethoxy-N-methylbenzamide
SMILESCOc1cc(C(=O)N(C)C(C)c2ccc(Cl)cc2)cc(OC)c1Br
InChIInChI=1S/C18H19BrClNO3/c1-11(12-5-7-14(20)8-6-12)21(2)18(22)13-9-15(23-3)17(19)16(10-13)24-4/h5-11H,1-4H3
InChIKeyRQHBGWIJDGHLOS-UHFFFAOYSA-N
XLogP4.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.71
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(4-chlorophenyl)ethyl]-3,4-dimethoxy-N-methylbenzamide
CID 31827609
3-bromo-5-chloro-N-[1-(4-chlorophenyl)ethyl]-N-methylbenzamide
CID 107952071
2,6-dichloro-N-[1-(4-chlorophenyl)ethyl]-N-methylpyridine-4-carboxamide
CID 60735316
N-[1-(4-chlorophenyl)ethyl]-6-methoxy-N-methylpyridine-3-carboxamide
CID 134003966
N-[1-(4-fluorophenyl)ethyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 51267088
3,5-dichloro-N-[1-(4-fluorophenyl)ethyl]-4-methoxy-N-methylbenzamide
CID 46419830
2-amino-4-bromo-N-[1-(4-chlorophenyl)ethyl]-N-methylbenzamide
CID 79703626
N-[1-(4-chlorophenyl)ethyl]-N-methyl-4-methylsulfonylbenzamide
CID 47023702
N-[1-(3,4-difluorophenyl)ethyl]-3,5-dimethoxy-N-methylbenzamide
CID 46513201
5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-2-methoxy-N-methylbenzamide
CID 55509693
N-[1-(4-fluorophenyl)ethyl]-3-methoxy-N-methyl-4-propan-2-yloxybenzamide
CID 51267108
N-[1-(4-fluorophenyl)ethyl]-5-methoxy-N-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17413559

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(4-chlorophenyl)ethyl]-3,5-dimethoxy-N-methylbenzamide?
The IUPAC name of 4-bromo-N-[1-(4-chlorophenyl)ethyl]-3,5-dimethoxy-N-methylbenzamide (CID 46580574) is 4-bromo-N-[1-(4-chlorophenyl)ethyl]-3,5-dimethoxy-N-methylbenzamide.
What is the SMILES notation for 4-bromo-N-[1-(4-chlorophenyl)ethyl]-3,5-dimethoxy-N-methylbenzamide?
The canonical SMILES for 4-bromo-N-[1-(4-chlorophenyl)ethyl]-3,5-dimethoxy-N-methylbenzamide is COc1cc(C(=O)N(C)C(C)c2ccc(Cl)cc2)cc(OC)c1Br.
What is the InChIKey of 4-bromo-N-[1-(4-chlorophenyl)ethyl]-3,5-dimethoxy-N-methylbenzamide?
The InChIKey is RQHBGWIJDGHLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClNO3/c1-11(12-5-7-14(20)8-6-12)21(2)18(22)13-9-15(23-3)17(19)16(10-13)24-4/h5-11H,1-4H3.
What are the key properties of 4-bromo-N-[1-(4-chlorophenyl)ethyl]-3,5-dimethoxy-N-methylbenzamide?
4-bromo-N-[1-(4-chlorophenyl)ethyl]-3,5-dimethoxy-N-methylbenzamide has a molecular weight of 412.71 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(4-chlorophenyl)ethyl]-3,5-dimethoxy-N-methylbenzamide is sourced from PubChem (CID 46580574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).