methyl 3-(3-bromophenyl)-3-[[2-(2-methoxyethylamino)acetyl]amino]propanoate;hydrochloride

C15H22BrClN2O4 — CID 119750810

IUPACmethyl 3-(3-bromophenyl)-3-[[2-(2-methoxyethylamino)acetyl]amino]propanoate;hydrochloride
SMILESCOCCNCC(=O)NC(CC(=O)OC)c1cccc(Br)c1.Cl
InChIInChI=1S/C15H21BrN2O4.ClH/c1-21-7-6-17-10-14(19)18-13(9-15(20)22-2)11-4-3-5-12(16)8-11;/h3-5,8,13,17H,6-7,9-10H2,1-2H3,(H,18,19);1H
InChIKeyQHTUIZOWNACHEQ-UHFFFAOYSA-N
MW409.71 g/mol
LogP1.83
Rot. Bonds9

About methyl 3-(3-bromophenyl)-3-[[2-(2-methoxyethylamino)acetyl]amino]propanoate;hydrochloride

methyl 3-(3-bromophenyl)-3-[[2-(2-methoxyethylamino)acetyl]amino]propanoate;hydrochloride (PubChem CID 119750810) has the molecular formula C15H22BrClN2O4 and a molecular weight of 409.71 g/mol. Its IUPAC name is methyl 3-(3-bromophenyl)-3-[[2-(2-methoxyethylamino)acetyl]amino]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(3-bromophenyl)-3-[[2-(2-methoxyethylamino)acetyl]amino]propanoate;hydrochloride
PubChem CID119750810
Molecular FormulaC15H22BrClN2O4
Molecular Weight409.71 g/mol
Exact Mass408.05
IUPAC Namemethyl 3-(3-bromophenyl)-3-[[2-(2-methoxyethylamino)acetyl]amino]propanoate;hydrochloride
SMILESCOCCNCC(=O)NC(CC(=O)OC)c1cccc(Br)c1.Cl
InChIInChI=1S/C15H21BrN2O4.ClH/c1-21-7-6-17-10-14(19)18-13(9-15(20)22-2)11-4-3-5-12(16)8-11;/h3-5,8,13,17H,6-7,9-10H2,1-2H3,(H,18,19);1H
InChIKeyQHTUIZOWNACHEQ-UHFFFAOYSA-N
XLogP1.83
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.71
LogP ≤ 51.83
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

methyl 3-(3-aminobutanoylamino)-3-(3-bromophenyl)propanoate;hydrochloride
CID 119750804
methyl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(3-bromophenyl)propanoate
CID 120987190
3-(3-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid
CID 119192481
3-[[2-(2-methoxyethylamino)acetyl]amino]-3-phenylpropanoic acid
CID 79281949
2-[1-(3-bromophenyl)propylamino]-N-(2-methoxyethyl)acetamide
CID 112700031
methyl 3-[4-(3-bromophenoxy)butanoylamino]-3-phenylpropanoate
CID 46483417
N-[1-(4-bromophenyl)propyl]-2-(2-methoxyethylamino)acetamide
CID 78914131
methyl 3-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-3-(3-bromophenyl)propanoate
CID 60568736
methyl 3-(3-bromophenyl)-3-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoate
CID 60568769
N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119738549
methyl 3-(3-bromophenyl)-3-phenylpropanoate
CID 166079744
methyl 3-(3-bromophenyl)-3-(dimethylamino)propanoate
CID 116910238

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromophenyl)-3-[[2-(2-methoxyethylamino)acetyl]amino]propanoate;hydrochloride?
The IUPAC name of methyl 3-(3-bromophenyl)-3-[[2-(2-methoxyethylamino)acetyl]amino]propanoate;hydrochloride (CID 119750810) is methyl 3-(3-bromophenyl)-3-[[2-(2-methoxyethylamino)acetyl]amino]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-(3-bromophenyl)-3-[[2-(2-methoxyethylamino)acetyl]amino]propanoate;hydrochloride?
The canonical SMILES for methyl 3-(3-bromophenyl)-3-[[2-(2-methoxyethylamino)acetyl]amino]propanoate;hydrochloride is COCCNCC(=O)NC(CC(=O)OC)c1cccc(Br)c1.Cl.
What is the InChIKey of methyl 3-(3-bromophenyl)-3-[[2-(2-methoxyethylamino)acetyl]amino]propanoate;hydrochloride?
The InChIKey is QHTUIZOWNACHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O4.ClH/c1-21-7-6-17-10-14(19)18-13(9-15(20)22-2)11-4-3-5-12(16)8-11;/h3-5,8,13,17H,6-7,9-10H2,1-2H3,(H,18,19);1H.
What are the key properties of methyl 3-(3-bromophenyl)-3-[[2-(2-methoxyethylamino)acetyl]amino]propanoate;hydrochloride?
methyl 3-(3-bromophenyl)-3-[[2-(2-methoxyethylamino)acetyl]amino]propanoate;hydrochloride has a molecular weight of 409.71 g/mol, XLogP of 1.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromophenyl)-3-[[2-(2-methoxyethylamino)acetyl]amino]propanoate;hydrochloride is sourced from PubChem (CID 119750810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).