N-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-methoxybenzamide

C18H20BrNO4 — CID 1008408

IUPACN-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H](C)c2cc(OC)c(OC)cc2Br)cc1
InChIInChI=1S/C18H20BrNO4/c1-11(14-9-16(23-3)17(24-4)10-15(14)19)20-18(21)12-5-7-13(22-2)8-6-12/h5-11H,1-4H3,(H,20,21)/t11-/m0/s1
InChIKeyGLYJELLAALRDMJ-NSHDSACASA-N
MW394.27 g/mol
LogP3.97
Rot. Bonds6

About N-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-methoxybenzamide

N-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-methoxybenzamide (PubChem CID 1008408) has the molecular formula C18H20BrNO4 and a molecular weight of 394.27 g/mol. Its IUPAC name is N-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-methoxybenzamide
PubChem CID1008408
Molecular FormulaC18H20BrNO4
Molecular Weight394.27 g/mol
Exact Mass393.06
IUPAC NameN-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H](C)c2cc(OC)c(OC)cc2Br)cc1
InChIInChI=1S/C18H20BrNO4/c1-11(14-9-16(23-3)17(24-4)10-15(14)19)20-18(21)12-5-7-13(22-2)8-6-12/h5-11H,1-4H3,(H,20,21)/t11-/m0/s1
InChIKeyGLYJELLAALRDMJ-NSHDSACASA-N
XLogP3.97
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxybenzamide
CID 1008402
N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-4-methoxybenzamide
CID 3624725
N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-4-methoxybenzamide
CID 8962855
N-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
CID 100899430
2-bromo-N-[(1R)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]benzamide
CID 1220452
N-[(1S)-1-(2-bromo-4,5-diethoxyphenyl)ethyl]-3-methoxybenzamide
CID 1008434
methyl 4-[[(1R)-1-(2,4-dimethoxyphenyl)ethyl]carbamoyl]benzoate
CID 94045094
3,4-dimethoxy-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 831207
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-fluorobenzamide
CID 880770
1-N,4-N-bis[(1S)-1-(4-methoxyphenyl)ethyl]benzene-1,4-dicarboxamide
CID 2211003
N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]-4-methoxybenzamide
CID 46448222
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-sulfamoylbenzamide
CID 55408572

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-methoxybenzamide?
The IUPAC name of N-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-methoxybenzamide (CID 1008408) is N-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-methoxybenzamide is COc1ccc(C(=O)N[C@@H](C)c2cc(OC)c(OC)cc2Br)cc1.
What is the InChIKey of N-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-methoxybenzamide?
The InChIKey is GLYJELLAALRDMJ-NSHDSACASA-N. The full InChI is InChI=1S/C18H20BrNO4/c1-11(14-9-16(23-3)17(24-4)10-15(14)19)20-18(21)12-5-7-13(22-2)8-6-12/h5-11H,1-4H3,(H,20,21)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-methoxybenzamide?
N-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-methoxybenzamide has a molecular weight of 394.27 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-methoxybenzamide is sourced from PubChem (CID 1008408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).