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

C20H24BrNO4 — CID 1008434

IUPACN-[(1S)-1-(2-bromo-4,5-diethoxyphenyl)ethyl]-3-methoxybenzamide
SMILESCCOc1cc(Br)c([C@H](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)/t13-/m0/s1
InChIKeyIPXGOPWZGKLOMJ-ZDUSSCGKSA-N
MW422.32 g/mol
LogP4.75
Rot. Bonds8

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

N-[(1S)-1-(2-bromo-4,5-diethoxyphenyl)ethyl]-3-methoxybenzamide (PubChem CID 1008434) has the molecular formula C20H24BrNO4 and a molecular weight of 422.32 g/mol. Its IUPAC name is N-[(1S)-1-(2-bromo-4,5-diethoxyphenyl)ethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-bromo-4,5-diethoxyphenyl)ethyl]-3-methoxybenzamide
PubChem CID1008434
Molecular FormulaC20H24BrNO4
Molecular Weight422.32 g/mol
Exact Mass421.09
IUPAC NameN-[(1S)-1-(2-bromo-4,5-diethoxyphenyl)ethyl]-3-methoxybenzamide
SMILESCCOc1cc(Br)c([C@H](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)/t13-/m0/s1
InChIKeyIPXGOPWZGKLOMJ-ZDUSSCGKSA-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-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-methoxybenzamide
CID 33300897
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethoxybenzamide
CID 55889703
N-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-methoxybenzamide
CID 1008408
3-ethoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
CID 1252585
3-bromo-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]benzamide
CID 1323549
N-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
CID 100899430
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-methoxybenzamide
CID 19462831
N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-3-methoxybenzamide
CID 19467077
N-[1-(2,4-difluorophenyl)ethyl]-3-methoxybenzamide
CID 42907068
N-(4-hydroxybutan-2-yl)-3-methoxybenzamide
CID 81041104
3-[(3-methoxybenzoyl)amino]butanoic acid
CID 43092439
3-methoxy-N-[(1R)-1-thiophen-2-ylethyl]benzamide
CID 7918037

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-bromo-4,5-diethoxyphenyl)ethyl]-3-methoxybenzamide?
The IUPAC name of N-[(1S)-1-(2-bromo-4,5-diethoxyphenyl)ethyl]-3-methoxybenzamide (CID 1008434) is N-[(1S)-1-(2-bromo-4,5-diethoxyphenyl)ethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[(1S)-1-(2-bromo-4,5-diethoxyphenyl)ethyl]-3-methoxybenzamide?
The canonical SMILES for N-[(1S)-1-(2-bromo-4,5-diethoxyphenyl)ethyl]-3-methoxybenzamide is CCOc1cc(Br)c([C@H](C)NC(=O)c2cccc(OC)c2)cc1OCC.
What is the InChIKey of N-[(1S)-1-(2-bromo-4,5-diethoxyphenyl)ethyl]-3-methoxybenzamide?
The InChIKey is IPXGOPWZGKLOMJ-ZDUSSCGKSA-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)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(2-bromo-4,5-diethoxyphenyl)ethyl]-3-methoxybenzamide?
N-[(1S)-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-[(1S)-1-(2-bromo-4,5-diethoxyphenyl)ethyl]-3-methoxybenzamide is sourced from PubChem (CID 1008434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).