2-[4-bromo-2-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide;hydrochloride

C23H31BrClN3O4 — CID 2962520

IUPAC2-[4-bromo-2-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide;hydrochloride
SMILESCOc1ccccc1NC(=O)COc1ccc(Br)cc1CNCCCN1CCOCC1.Cl
InChIInChI=1S/C23H30BrN3O4.ClH/c1-29-22-6-3-2-5-20(22)26-23(28)17-31-21-8-7-19(24)15-18(21)16-25-9-4-10-27-11-13-30-14-12-27;/h2-3,5-8,15,25H,4,9-14,16-17H2,1H3,(H,26,28);1H
InChIKeySRKIYOOZXIPSSM-UHFFFAOYSA-N
MW528.88 g/mol
LogP3.71
Rot. Bonds11

About 2-[4-bromo-2-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide;hydrochloride

2-[4-bromo-2-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide;hydrochloride (PubChem CID 2962520) has the molecular formula C23H31BrClN3O4 and a molecular weight of 528.88 g/mol. Its IUPAC name is 2-[4-bromo-2-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-bromo-2-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide;hydrochloride
PubChem CID2962520
Molecular FormulaC23H31BrClN3O4
Molecular Weight528.88 g/mol
Exact Mass527.12
IUPAC Name2-[4-bromo-2-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide;hydrochloride
SMILESCOc1ccccc1NC(=O)COc1ccc(Br)cc1CNCCCN1CCOCC1.Cl
InChIInChI=1S/C23H30BrN3O4.ClH/c1-29-22-6-3-2-5-20(22)26-23(28)17-31-21-8-7-19(24)15-18(21)16-25-9-4-10-27-11-13-30-14-12-27;/h2-3,5-8,15,25H,4,9-14,16-17H2,1H3,(H,26,28);1H
InChIKeySRKIYOOZXIPSSM-UHFFFAOYSA-N
XLogP3.71
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.88
LogP ≤ 53.71
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide;hydrochloride?
The IUPAC name of 2-[4-bromo-2-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide;hydrochloride (CID 2962520) is 2-[4-bromo-2-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[4-bromo-2-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide;hydrochloride?
The canonical SMILES for 2-[4-bromo-2-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide;hydrochloride is COc1ccccc1NC(=O)COc1ccc(Br)cc1CNCCCN1CCOCC1.Cl.
What is the InChIKey of 2-[4-bromo-2-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide;hydrochloride?
The InChIKey is SRKIYOOZXIPSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN3O4.ClH/c1-29-22-6-3-2-5-20(22)26-23(28)17-31-21-8-7-19(24)15-18(21)16-25-9-4-10-27-11-13-30-14-12-27;/h2-3,5-8,15,25H,4,9-14,16-17H2,1H3,(H,26,28);1H.
What are the key properties of 2-[4-bromo-2-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide;hydrochloride?
2-[4-bromo-2-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide;hydrochloride has a molecular weight of 528.88 g/mol, XLogP of 3.71, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide;hydrochloride is sourced from PubChem (CID 2962520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).