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

C24H32BrN3O4 — CID 2962608

IUPAC2-[5-bromo-2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-(2-methylphenyl)acetamide
SMILESCOc1cc(CNCCCN2CCOCC2)c(Br)cc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C24H32BrN3O4/c1-18-6-3-4-7-21(18)27-24(29)17-32-23-15-20(25)19(14-22(23)30-2)16-26-8-5-9-28-10-12-31-13-11-28/h3-4,6-7,14-15,26H,5,8-13,16-17H2,1-2H3,(H,27,29)
InChIKeySMZZOEAOXPKOON-UHFFFAOYSA-N
MW506.44 g/mol
LogP3.60
Rot. Bonds11

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

2-[5-bromo-2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 2962608) has the molecular formula C24H32BrN3O4 and a molecular weight of 506.44 g/mol. Its IUPAC name is 2-[5-bromo-2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-bromo-2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-(2-methylphenyl)acetamide
PubChem CID2962608
Molecular FormulaC24H32BrN3O4
Molecular Weight506.44 g/mol
Exact Mass505.16
IUPAC Name2-[5-bromo-2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-(2-methylphenyl)acetamide
SMILESCOc1cc(CNCCCN2CCOCC2)c(Br)cc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C24H32BrN3O4/c1-18-6-3-4-7-21(18)27-24(29)17-32-23-15-20(25)19(14-22(23)30-2)16-26-8-5-9-28-10-12-31-13-11-28/h3-4,6-7,14-15,26H,5,8-13,16-17H2,1-2H3,(H,27,29)
InChIKeySMZZOEAOXPKOON-UHFFFAOYSA-N
XLogP3.60
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.44
LogP ≤ 53.60
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-{4-[2-(aminocarbonyl)carbohydrazonoyl]-5-bromo-2-methoxyphenoxy}-N-(2-methylphenyl)acetamide
CID 6874576
2-{5-bromo-4-[(hydroxyimino)methyl]-2-methoxyphenoxy}-N-(2-methylphenyl)acetamide
CID 9564787
2-[5-bromo-4-({[1-(hydroxymethyl)propyl]amino}methyl)-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 11841956
2-[2-bromo-4-({[4-(dimethylamino)phenyl]amino}methyl)-6-ethoxyphenoxy]-N-(tert-butyl)acetamide
CID 1017323
(3-Bromo-4-ethoxy-5-methoxybenzyl)[4-(4-morpholinyl)phenyl]amine
CID 979593
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-(4-morpholinyl)aniline
CID 979600
4-(4-acetyl-1-piperazinyl)-N-(3-bromo-4-ethoxy-5-methoxybenzyl)aniline
CID 979647
N-[4-(4-acetyl-1-piperazinyl)phenyl]-N-(3-bromo-5-ethoxy-4-methoxybenzyl)amine
CID 979651
N-benzyl-2-{5-bromo-4-[(isobutylamino)methyl]-2-methoxyphenoxy}acetamide
CID 979927
2-[4-(anilinomethyl)-2-bromo-6-ethoxyphenoxy]-N-(tert-butyl)acetamide
CID 1017320
2-{2-bromo-6-ethoxy-4-[(4-methoxyanilino)methyl]phenoxy}-N-(tert-butyl)acetamide
CID 1017322
N-tert-butyl-2-[2-methoxy-4-[(4-morpholin-4-ylanilino)methyl]phenoxy]acetamide
CID 1017356

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[5-bromo-2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-(2-methylphenyl)acetamide (CID 2962608) is 2-[5-bromo-2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[5-bromo-2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[5-bromo-2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-(2-methylphenyl)acetamide is COc1cc(CNCCCN2CCOCC2)c(Br)cc1OCC(=O)Nc1ccccc1C.
What is the InChIKey of 2-[5-bromo-2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-(2-methylphenyl)acetamide?
The InChIKey is SMZZOEAOXPKOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BrN3O4/c1-18-6-3-4-7-21(18)27-24(29)17-32-23-15-20(25)19(14-22(23)30-2)16-26-8-5-9-28-10-12-31-13-11-28/h3-4,6-7,14-15,26H,5,8-13,16-17H2,1-2H3,(H,27,29).
What are the key properties of 2-[5-bromo-2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-(2-methylphenyl)acetamide?
2-[5-bromo-2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 506.44 g/mol, XLogP of 3.60, 11 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-(2-methylphenyl)acetamide is sourced from PubChem (CID 2962608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).