2-[5-bromo-2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]-N-tert-butylacetamide

C18H29BrN2O4 — CID 66535097

IUPAC2-[5-bromo-2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]-N-tert-butylacetamide
SMILESCOCCCNCc1cc(OC)c(OCC(=O)NC(C)(C)C)cc1Br
InChIInChI=1S/C18H29BrN2O4/c1-18(2,3)21-17(22)12-25-16-10-14(19)13(9-15(16)24-5)11-20-7-6-8-23-4/h9-10,20H,6-8,11-12H2,1-5H3,(H,21,22)
InChIKeyAEEKPABOUDBJFY-UHFFFAOYSA-N
MW417.34 g/mol
LogP2.88
Rot. Bonds10

About 2-[5-bromo-2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]-N-tert-butylacetamide

2-[5-bromo-2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]-N-tert-butylacetamide (PubChem CID 66535097) has the molecular formula C18H29BrN2O4 and a molecular weight of 417.34 g/mol. Its IUPAC name is 2-[5-bromo-2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[5-bromo-2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]-N-tert-butylacetamide
PubChem CID66535097
Molecular FormulaC18H29BrN2O4
Molecular Weight417.34 g/mol
Exact Mass416.13
IUPAC Name2-[5-bromo-2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]-N-tert-butylacetamide
SMILESCOCCCNCc1cc(OC)c(OCC(=O)NC(C)(C)C)cc1Br
InChIInChI=1S/C18H29BrN2O4/c1-18(2,3)21-17(22)12-25-16-10-14(19)13(9-15(16)24-5)11-20-7-6-8-23-4/h9-10,20H,6-8,11-12H2,1-5H3,(H,21,22)
InChIKeyAEEKPABOUDBJFY-UHFFFAOYSA-N
XLogP2.88
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[5-bromo-4-(butylaminomethyl)-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66534557
2-[5-bromo-2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 66538130
2-[4-(anilinomethyl)-5-bromo-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66544717
2-[5-bromo-4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66534489
2-[5-bromo-4-[(furan-2-ylmethylamino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66535022
2-[5-bromo-2-methoxy-4-[(2H-tetrazol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 66544445
2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66544559
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43225544
N-tert-butyl-2-[5-chloro-2-methoxy-4-[(octylamino)methyl]phenoxy]acetamide
CID 66529702
2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 17053957
2-[[2-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66534981
2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride
CID 17053956

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]-N-tert-butylacetamide?
The IUPAC name of 2-[5-bromo-2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]-N-tert-butylacetamide (CID 66535097) is 2-[5-bromo-2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]-N-tert-butylacetamide.
What is the SMILES notation for 2-[5-bromo-2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]-N-tert-butylacetamide?
The canonical SMILES for 2-[5-bromo-2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]-N-tert-butylacetamide is COCCCNCc1cc(OC)c(OCC(=O)NC(C)(C)C)cc1Br.
What is the InChIKey of 2-[5-bromo-2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]-N-tert-butylacetamide?
The InChIKey is AEEKPABOUDBJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN2O4/c1-18(2,3)21-17(22)12-25-16-10-14(19)13(9-15(16)24-5)11-20-7-6-8-23-4/h9-10,20H,6-8,11-12H2,1-5H3,(H,21,22).
What are the key properties of 2-[5-bromo-2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]-N-tert-butylacetamide?
2-[5-bromo-2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]-N-tert-butylacetamide has a molecular weight of 417.34 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 66535097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).