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

C21H34BrN3O4 — CID 66538130

IUPAC2-[5-bromo-2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-tert-butylacetamide
SMILESCOc1cc(CNCCCN2CCOCC2)c(Br)cc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C21H34BrN3O4/c1-21(2,3)24-20(26)15-29-19-13-17(22)16(12-18(19)27-4)14-23-6-5-7-25-8-10-28-11-9-25/h12-13,23H,5-11,14-15H2,1-4H3,(H,24,26)
InChIKeyLOEOLUILMAOGJM-UHFFFAOYSA-N
MW472.42 g/mol
LogP2.56
Rot. Bonds10

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

2-[5-bromo-2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-tert-butylacetamide (PubChem CID 66538130) has the molecular formula C21H34BrN3O4 and a molecular weight of 472.42 g/mol. Its IUPAC name is 2-[5-bromo-2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[5-bromo-2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-tert-butylacetamide
PubChem CID66538130
Molecular FormulaC21H34BrN3O4
Molecular Weight472.42 g/mol
Exact Mass471.17
IUPAC Name2-[5-bromo-2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-tert-butylacetamide
SMILESCOc1cc(CNCCCN2CCOCC2)c(Br)cc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C21H34BrN3O4/c1-21(2,3)24-20(26)15-29-19-13-17(22)16(12-18(19)27-4)14-23-6-5-7-25-8-10-28-11-9-25/h12-13,23H,5-11,14-15H2,1-4H3,(H,24,26)
InChIKeyLOEOLUILMAOGJM-UHFFFAOYSA-N
XLogP2.56
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methoxypropylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 66535097
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine
CID 66538131
N-tert-butyl-2-[2-methoxy-6-[(2-morpholin-4-ylethylamino)methyl]phenoxy]acetamide;dihydrochloride
CID 17053452
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
3-bromo-4-[(3-morpholin-4-ylpropylamino)methyl]benzoic acid
CID 103237317
2-[[2-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66534981
N-tert-butyl-2-[5-chloro-2-methoxy-4-[(octylamino)methyl]phenoxy]acetamide
CID 66529702
2-[5-bromo-4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66544641
2-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 2981319
N-[(2-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;oxalic acid
CID 17053127

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-tert-butylacetamide?
The IUPAC name of 2-[5-bromo-2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-tert-butylacetamide (CID 66538130) is 2-[5-bromo-2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-tert-butylacetamide.
What is the SMILES notation for 2-[5-bromo-2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-tert-butylacetamide?
The canonical SMILES for 2-[5-bromo-2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-tert-butylacetamide is COc1cc(CNCCCN2CCOCC2)c(Br)cc1OCC(=O)NC(C)(C)C.
What is the InChIKey of 2-[5-bromo-2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-tert-butylacetamide?
The InChIKey is LOEOLUILMAOGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34BrN3O4/c1-21(2,3)24-20(26)15-29-19-13-17(22)16(12-18(19)27-4)14-23-6-5-7-25-8-10-28-11-9-25/h12-13,23H,5-11,14-15H2,1-4H3,(H,24,26).
What are the key properties of 2-[5-bromo-2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-tert-butylacetamide?
2-[5-bromo-2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-tert-butylacetamide has a molecular weight of 472.42 g/mol, XLogP of 2.56, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 66538130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).