N-[3-[[6-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide

C25H34BrN3O4 — CID 66544139

IUPACN-[3-[[6-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide
SMILESCOc1ccc(Br)c(CNc2cccc(NC(=O)CC(C)C)c2)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C25H34BrN3O4/c1-16(2)12-22(30)28-18-9-7-8-17(13-18)27-14-19-20(26)10-11-21(32-6)24(19)33-15-23(31)29-25(3,4)5/h7-11,13,16,27H,12,14-15H2,1-6H3,(H,28,30)(H,29,31)
InChIKeyOKMCEPNVYQGTAR-UHFFFAOYSA-N
MW520.47 g/mol
LogP5.35
Rot. Bonds10

About N-[3-[[6-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide

N-[3-[[6-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide (PubChem CID 66544139) has the molecular formula C25H34BrN3O4 and a molecular weight of 520.47 g/mol. Its IUPAC name is N-[3-[[6-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-[[6-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide
PubChem CID66544139
Molecular FormulaC25H34BrN3O4
Molecular Weight520.47 g/mol
Exact Mass519.17
IUPAC NameN-[3-[[6-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide
SMILESCOc1ccc(Br)c(CNc2cccc(NC(=O)CC(C)C)c2)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C25H34BrN3O4/c1-16(2)12-22(30)28-18-9-7-8-17(13-18)27-14-19-20(26)10-11-21(32-6)24(19)33-15-23(31)29-25(3,4)5/h7-11,13,16,27H,12,14-15H2,1-6H3,(H,28,30)(H,29,31)
InChIKeyOKMCEPNVYQGTAR-UHFFFAOYSA-N
XLogP5.35
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.47
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[3-[[6-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide with MolForge

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Related Compounds

N-[3-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide
CID 66544402
N-[4-[[6-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]phenyl]-2-methylpropanamide
CID 66543880
2-[3-bromo-2-[(tert-butylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide
CID 66536168
2-[3-bromo-2-[(cyclooctylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide
CID 66536159
N-[3-[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]phenyl]-3-methylbutanamide
CID 66542879
2-[3-bromo-2-[(3-chloro-4-methylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66543803
2-[3-bromo-2-[(3,5-dichloro-4-hydroxyanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66543478
N-[3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide
CID 66544895
2-[2-[(1,3-benzodioxol-5-ylamino)methyl]-3-bromo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66543477
3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide
CID 17058076
2-[3-bromo-6-methoxy-2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenoxy]-N-tert-butylacetamide
CID 66536262
2-[4-(anilinomethyl)-5-bromo-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66544717

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide?
The IUPAC name of N-[3-[[6-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide (CID 66544139) is N-[3-[[6-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[3-[[6-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[3-[[6-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide is COc1ccc(Br)c(CNc2cccc(NC(=O)CC(C)C)c2)c1OCC(=O)NC(C)(C)C.
What is the InChIKey of N-[3-[[6-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide?
The InChIKey is OKMCEPNVYQGTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34BrN3O4/c1-16(2)12-22(30)28-18-9-7-8-17(13-18)27-14-19-20(26)10-11-21(32-6)24(19)33-15-23(31)29-25(3,4)5/h7-11,13,16,27H,12,14-15H2,1-6H3,(H,28,30)(H,29,31).
What are the key properties of N-[3-[[6-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide?
N-[3-[[6-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide has a molecular weight of 520.47 g/mol, XLogP of 5.35, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide is sourced from PubChem (CID 66544139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).