methyl 2-[1-[4-(2-bromoethoxy)phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetate

C18H26BrNO5 — CID 20770936

IUPACmethyl 2-[1-[4-(2-bromoethoxy)phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetate
SMILESCOC(=O)CN(C(=O)OCC(C)C)C(C)c1ccc(OCCBr)cc1
InChIInChI=1S/C18H26BrNO5/c1-13(2)12-25-18(22)20(11-17(21)23-4)14(3)15-5-7-16(8-6-15)24-10-9-19/h5-8,13-14H,9-12H2,1-4H3
InChIKeyXIHJAIBBMGVKSP-UHFFFAOYSA-N
MW416.31 g/mol
LogP3.79
Rot. Bonds9

About methyl 2-[1-[4-(2-bromoethoxy)phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetate

methyl 2-[1-[4-(2-bromoethoxy)phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetate (PubChem CID 20770936) has the molecular formula C18H26BrNO5 and a molecular weight of 416.31 g/mol. Its IUPAC name is methyl 2-[1-[4-(2-bromoethoxy)phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[4-(2-bromoethoxy)phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetate
PubChem CID20770936
Molecular FormulaC18H26BrNO5
Molecular Weight416.31 g/mol
Exact Mass415.10
IUPAC Namemethyl 2-[1-[4-(2-bromoethoxy)phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetate
SMILESCOC(=O)CN(C(=O)OCC(C)C)C(C)c1ccc(OCCBr)cc1
InChIInChI=1S/C18H26BrNO5/c1-13(2)12-25-18(22)20(11-17(21)23-4)14(3)15-5-7-16(8-6-15)24-10-9-19/h5-8,13-14H,9-12H2,1-4H3
InChIKeyXIHJAIBBMGVKSP-UHFFFAOYSA-N
XLogP3.79
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 2-[1-[4-(2-bromoethoxy)phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(1S)-1-[4-[2-(5-benzyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]ethyl]-(2-methylpropoxycarbonyl)amino]acetic acid
CID 59996340
2-[1-[4-[2-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetic acid
CID 20770883
methyl 2-[3-(4-methylphenoxy)propanoyl-propan-2-ylamino]acetate
CID 60779371
methyl 2-[4-(2-methylpropoxy)phenyl]propanoate
CID 135079153
methyl 3-[4-[(1R)-1-hydroxyethyl]phenoxy]propanoate
CID 78955010
methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate
CID 164592816
methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate;hydrochloride
CID 164592815
methyl 2-[4-(1-hydroxyethyl)phenoxy]acetate
CID 43503745
2-methylpropyl N-[2-(4-aminophenoxy)ethyl]carbamate
CID 61031617
methyl 3-[4-(3-methylbutoxy)anilino]-3-oxopropanoate
CID 28638022
methyl 4-(4-methylphenoxy)-2-(propan-2-ylamino)butanoate
CID 55142996
2-amino-N-[1-[4-(3-methylbutoxy)phenyl]ethyl]acetamide
CID 119311263

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[4-(2-bromoethoxy)phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetate?
The IUPAC name of methyl 2-[1-[4-(2-bromoethoxy)phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetate (CID 20770936) is methyl 2-[1-[4-(2-bromoethoxy)phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetate.
What is the SMILES notation for methyl 2-[1-[4-(2-bromoethoxy)phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetate?
The canonical SMILES for methyl 2-[1-[4-(2-bromoethoxy)phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetate is COC(=O)CN(C(=O)OCC(C)C)C(C)c1ccc(OCCBr)cc1.
What is the InChIKey of methyl 2-[1-[4-(2-bromoethoxy)phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetate?
The InChIKey is XIHJAIBBMGVKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO5/c1-13(2)12-25-18(22)20(11-17(21)23-4)14(3)15-5-7-16(8-6-15)24-10-9-19/h5-8,13-14H,9-12H2,1-4H3.
What are the key properties of methyl 2-[1-[4-(2-bromoethoxy)phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetate?
methyl 2-[1-[4-(2-bromoethoxy)phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetate has a molecular weight of 416.31 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[4-(2-bromoethoxy)phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetate is sourced from PubChem (CID 20770936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).