N-[1-(2-bromo-4,5-diethoxyphenyl)ethyl]-3-methoxybenzamide

C20H24BrNO4 — CID 3491998

IUPACN-[1-(2-bromo-4,5-diethoxyphenyl)ethyl]-3-methoxybenzamide
SMILESCCOc1cc(Br)c(C(C)NC(=O)c2cccc(OC)c2)cc1OCC
InChIInChI=1S/C20H24BrNO4/c1-5-25-18-11-16(17(21)12-19(18)26-6-2)13(3)22-20(23)14-8-7-9-15(10-14)24-4/h7-13H,5-6H2,1-4H3,(H,22,23)
InChIKeyIPXGOPWZGKLOMJ-UHFFFAOYSA-N
MW422.32 g/mol
LogP4.75
Rot. Bonds8

About N-[1-(2-bromo-4,5-diethoxyphenyl)ethyl]-3-methoxybenzamide

N-[1-(2-bromo-4,5-diethoxyphenyl)ethyl]-3-methoxybenzamide (PubChem CID 3491998) has the molecular formula C20H24BrNO4 and a molecular weight of 422.32 g/mol. Its IUPAC name is N-[1-(2-bromo-4,5-diethoxyphenyl)ethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[1-(2-bromo-4,5-diethoxyphenyl)ethyl]-3-methoxybenzamide
PubChem CID3491998
Molecular FormulaC20H24BrNO4
Molecular Weight422.32 g/mol
Exact Mass421.09
IUPAC NameN-[1-(2-bromo-4,5-diethoxyphenyl)ethyl]-3-methoxybenzamide
SMILESCCOc1cc(Br)c(C(C)NC(=O)c2cccc(OC)c2)cc1OCC
InChIInChI=1S/C20H24BrNO4/c1-5-25-18-11-16(17(21)12-19(18)26-6-2)13(3)22-20(23)14-8-7-9-15(10-14)24-4/h7-13H,5-6H2,1-4H3,(H,22,23)
InChIKeyIPXGOPWZGKLOMJ-UHFFFAOYSA-N
XLogP4.75
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-Benzyl-piperidin-4-yl)-5-bromo-2,3-dimethoxy-benzamide
CID 15167710
2-Bromo-N-(2-(4-propylphenoxy)ethyl)benzamide
CID 2302649
3-bromo-N-ethyl-5-methoxy-4-propoxybenzamide
CID 2224385
4-(benzyloxy)-3-bromo-5-ethoxy-N-methylbenzamide
CID 1248235
3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 1142014
5-acetyl-4-[4-(allyloxy)-3-bromo-5-ethoxyphenyl]-6-methyl-3,4-dihydro-2(1H)-pyrimidinone
CID 2983368
3-{[(6-bromo-2-oxo-2H-chromen-3-yl)carbonyl]amino}-3-(3,4-dimethoxyphenyl)propanoic acid
CID 3645440
2-[5-bromo-4-({[1-(hydroxymethyl)propyl]amino}methyl)-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 11841956
5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-butyl]-2-(2-fluoro-ethoxy)-3-methoxy-benzamide
CID 16734985
1-[2-(2-bromo-4,5-dimethoxy-phenyl)-acetyl]-2-phenyl-2,3-dihydro-1H-pyridin-4-one
CID 46834941
N-[2-(3,4-diethoxyphenyl)ethyl]-4-phenoxybenzamide
CID 46947855
N-[2-(1-cyclohexen-1-yl)ethyl]-3,4-diethoxybenzamide
CID 976122

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromo-4,5-diethoxyphenyl)ethyl]-3-methoxybenzamide?
The IUPAC name of N-[1-(2-bromo-4,5-diethoxyphenyl)ethyl]-3-methoxybenzamide (CID 3491998) is N-[1-(2-bromo-4,5-diethoxyphenyl)ethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[1-(2-bromo-4,5-diethoxyphenyl)ethyl]-3-methoxybenzamide?
The canonical SMILES for N-[1-(2-bromo-4,5-diethoxyphenyl)ethyl]-3-methoxybenzamide is CCOc1cc(Br)c(C(C)NC(=O)c2cccc(OC)c2)cc1OCC.
What is the InChIKey of N-[1-(2-bromo-4,5-diethoxyphenyl)ethyl]-3-methoxybenzamide?
The InChIKey is IPXGOPWZGKLOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrNO4/c1-5-25-18-11-16(17(21)12-19(18)26-6-2)13(3)22-20(23)14-8-7-9-15(10-14)24-4/h7-13H,5-6H2,1-4H3,(H,22,23).
What are the key properties of N-[1-(2-bromo-4,5-diethoxyphenyl)ethyl]-3-methoxybenzamide?
N-[1-(2-bromo-4,5-diethoxyphenyl)ethyl]-3-methoxybenzamide has a molecular weight of 422.32 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromo-4,5-diethoxyphenyl)ethyl]-3-methoxybenzamide is sourced from PubChem (CID 3491998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).