3-bromo-N-(4-tert-butylphenyl)-5-methoxy-4-propoxybenzamide

C21H26BrNO3 — CID 7913907

IUPAC3-bromo-N-(4-tert-butylphenyl)-5-methoxy-4-propoxybenzamide
SMILESCCCOc1c(Br)cc(C(=O)Nc2ccc(C(C)(C)C)cc2)cc1OC
InChIInChI=1S/C21H26BrNO3/c1-6-11-26-19-17(22)12-14(13-18(19)25-5)20(24)23-16-9-7-15(8-10-16)21(2,3)4/h7-10,12-13H,6,11H2,1-5H3,(H,23,24)
InChIKeyBDCOMMDUKJLVCG-UHFFFAOYSA-N
MW420.35 g/mol
LogP5.80
Rot. Bonds6

About 3-bromo-N-(4-tert-butylphenyl)-5-methoxy-4-propoxybenzamide

3-bromo-N-(4-tert-butylphenyl)-5-methoxy-4-propoxybenzamide (PubChem CID 7913907) has the molecular formula C21H26BrNO3 and a molecular weight of 420.35 g/mol. Its IUPAC name is 3-bromo-N-(4-tert-butylphenyl)-5-methoxy-4-propoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-(4-tert-butylphenyl)-5-methoxy-4-propoxybenzamide
PubChem CID7913907
Molecular FormulaC21H26BrNO3
Molecular Weight420.35 g/mol
Exact Mass419.11
IUPAC Name3-bromo-N-(4-tert-butylphenyl)-5-methoxy-4-propoxybenzamide
SMILESCCCOc1c(Br)cc(C(=O)Nc2ccc(C(C)(C)C)cc2)cc1OC
InChIInChI=1S/C21H26BrNO3/c1-6-11-26-19-17(22)12-14(13-18(19)25-5)20(24)23-16-9-7-15(8-10-16)21(2,3)4/h7-10,12-13H,6,11H2,1-5H3,(H,23,24)
InChIKeyBDCOMMDUKJLVCG-UHFFFAOYSA-N
XLogP5.80
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.35
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-(4-bromophenyl)-5-methoxy-4-propoxybenzamide
CID 5213088
3-bromo-5-methoxy-N-phenyl-4-propoxybenzamide
CID 3931758
3-bromo-N-(3,4-dimethylphenyl)-5-methoxy-4-propoxybenzamide
CID 5030458
3-bromo-4-ethoxy-N-(4-iodophenyl)-5-methoxybenzamide
CID 3348893
N-(6-amino-3-pyridinyl)-3-bromo-5-methoxy-4-propoxybenzamide;hydrochloride
CID 119515602
3-bromo-N-[3-(methanesulfonamido)-4-methoxyphenyl]-5-methoxy-4-propoxybenzamide
CID 37065224
3-bromo-5-methoxy-N-(2-methylbutan-2-yl)-4-propoxybenzamide
CID 42989597
3-bromo-5-methoxy-4-propoxy-N-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 55812552
3-bromo-N,5-dimethoxy-4-propoxybenzamide
CID 51279320
3-bromo-N-(3-cyanophenyl)-5-methoxy-4-propoxybenzamide
CID 2116480
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
N-(1-amino-2-methylpropan-2-yl)-3-bromo-5-methoxy-4-propoxybenzamide
CID 119522830

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-tert-butylphenyl)-5-methoxy-4-propoxybenzamide?
The IUPAC name of 3-bromo-N-(4-tert-butylphenyl)-5-methoxy-4-propoxybenzamide (CID 7913907) is 3-bromo-N-(4-tert-butylphenyl)-5-methoxy-4-propoxybenzamide.
What is the SMILES notation for 3-bromo-N-(4-tert-butylphenyl)-5-methoxy-4-propoxybenzamide?
The canonical SMILES for 3-bromo-N-(4-tert-butylphenyl)-5-methoxy-4-propoxybenzamide is CCCOc1c(Br)cc(C(=O)Nc2ccc(C(C)(C)C)cc2)cc1OC.
What is the InChIKey of 3-bromo-N-(4-tert-butylphenyl)-5-methoxy-4-propoxybenzamide?
The InChIKey is BDCOMMDUKJLVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO3/c1-6-11-26-19-17(22)12-14(13-18(19)25-5)20(24)23-16-9-7-15(8-10-16)21(2,3)4/h7-10,12-13H,6,11H2,1-5H3,(H,23,24).
What are the key properties of 3-bromo-N-(4-tert-butylphenyl)-5-methoxy-4-propoxybenzamide?
3-bromo-N-(4-tert-butylphenyl)-5-methoxy-4-propoxybenzamide has a molecular weight of 420.35 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-tert-butylphenyl)-5-methoxy-4-propoxybenzamide is sourced from PubChem (CID 7913907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).