octyl 2-[1-(3-bromophenyl)ethylamino]-2-oxoacetate

C18H26BrNO3 — CID 71348751

IUPACoctyl 2-[1-(3-bromophenyl)ethylamino]-2-oxoacetate
SMILESCCCCCCCCOC(=O)C(=O)NC(C)c1cccc(Br)c1
InChIInChI=1S/C18H26BrNO3/c1-3-4-5-6-7-8-12-23-18(22)17(21)20-14(2)15-10-9-11-16(19)13-15/h9-11,13-14H,3-8,12H2,1-2H3,(H,20,21)
InChIKeyBFXQEAXLGVRJRN-UHFFFAOYSA-N
MW384.31 g/mol
LogP4.53
Rot. Bonds9

About octyl 2-[1-(3-bromophenyl)ethylamino]-2-oxoacetate

octyl 2-[1-(3-bromophenyl)ethylamino]-2-oxoacetate (PubChem CID 71348751) has the molecular formula C18H26BrNO3 and a molecular weight of 384.31 g/mol. Its IUPAC name is octyl 2-[1-(3-bromophenyl)ethylamino]-2-oxoacetate.

Molecular Properties

Compound Nameoctyl 2-[1-(3-bromophenyl)ethylamino]-2-oxoacetate
PubChem CID71348751
Molecular FormulaC18H26BrNO3
Molecular Weight384.31 g/mol
Exact Mass383.11
IUPAC Nameoctyl 2-[1-(3-bromophenyl)ethylamino]-2-oxoacetate
SMILESCCCCCCCCOC(=O)C(=O)NC(C)c1cccc(Br)c1
InChIInChI=1S/C18H26BrNO3/c1-3-4-5-6-7-8-12-23-18(22)17(21)20-14(2)15-10-9-11-16(19)13-15/h9-11,13-14H,3-8,12H2,1-2H3,(H,20,21)
InChIKeyBFXQEAXLGVRJRN-UHFFFAOYSA-N
XLogP4.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze octyl 2-[1-(3-bromophenyl)ethylamino]-2-oxoacetate 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

5-O-[1-(3-bromophenyl)ethyl] 1-O-octyl pentanedioate
CID 91709244
2-(3-bromophenyl)-N-hexylpropanamide
CID 176514304
(2S)-2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-3-methylpentanamide
CID 81376335
(2S)-2-amino-N-[1-(3-bromophenyl)ethyl]butanamide
CID 79025388
ethyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]acetate
CID 81382026
2-amino-N-[(1R)-1-(3-bromophenyl)ethyl]-2-propan-2-yliminoacetamide
CID 155176944
N-[1-(3-bromophenyl)ethyl]-2-methylpropanamide
CID 55029103
N-[1-(3-bromophenyl)ethyl]octan-2-amine
CID 43673255
5-amino-N-[(1R)-1-(3-bromophenyl)ethyl]pentanamide
CID 81376172
2,2,2-trifluoroethyl N-[1-(3-bromophenyl)ethyl]carbamate
CID 65168603
ethyl 2-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]prop-2-enoate
CID 103257333
2-amino-N-[1-(3-bromophenyl)ethyl]propanamide;hydrochloride
CID 119285491

Frequently Asked Questions

What is the IUPAC name of octyl 2-[1-(3-bromophenyl)ethylamino]-2-oxoacetate?
The IUPAC name of octyl 2-[1-(3-bromophenyl)ethylamino]-2-oxoacetate (CID 71348751) is octyl 2-[1-(3-bromophenyl)ethylamino]-2-oxoacetate.
What is the SMILES notation for octyl 2-[1-(3-bromophenyl)ethylamino]-2-oxoacetate?
The canonical SMILES for octyl 2-[1-(3-bromophenyl)ethylamino]-2-oxoacetate is CCCCCCCCOC(=O)C(=O)NC(C)c1cccc(Br)c1.
What is the InChIKey of octyl 2-[1-(3-bromophenyl)ethylamino]-2-oxoacetate?
The InChIKey is BFXQEAXLGVRJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO3/c1-3-4-5-6-7-8-12-23-18(22)17(21)20-14(2)15-10-9-11-16(19)13-15/h9-11,13-14H,3-8,12H2,1-2H3,(H,20,21).
What are the key properties of octyl 2-[1-(3-bromophenyl)ethylamino]-2-oxoacetate?
octyl 2-[1-(3-bromophenyl)ethylamino]-2-oxoacetate has a molecular weight of 384.31 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-[1-(3-bromophenyl)ethylamino]-2-oxoacetate is sourced from PubChem (CID 71348751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).