methyl 2-[2-(2-bromo-5-chloroanilino)ethylamino]-3-phenylpropanoate

C18H20BrClN2O2 — CID 170392253

IUPACmethyl 2-[2-(2-bromo-5-chloroanilino)ethylamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NCCNc1cc(Cl)ccc1Br
InChIInChI=1S/C18H20BrClN2O2/c1-24-18(23)17(11-13-5-3-2-4-6-13)22-10-9-21-16-12-14(20)7-8-15(16)19/h2-8,12,17,21-22H,9-11H2,1H3
InChIKeyRHOMSAVAPXADOT-UHFFFAOYSA-N
MW411.73 g/mol
LogP3.89
Rot. Bonds8

About methyl 2-[2-(2-bromo-5-chloroanilino)ethylamino]-3-phenylpropanoate

methyl 2-[2-(2-bromo-5-chloroanilino)ethylamino]-3-phenylpropanoate (PubChem CID 170392253) has the molecular formula C18H20BrClN2O2 and a molecular weight of 411.73 g/mol. Its IUPAC name is methyl 2-[2-(2-bromo-5-chloroanilino)ethylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-(2-bromo-5-chloroanilino)ethylamino]-3-phenylpropanoate
PubChem CID170392253
Molecular FormulaC18H20BrClN2O2
Molecular Weight411.73 g/mol
Exact Mass410.04
IUPAC Namemethyl 2-[2-(2-bromo-5-chloroanilino)ethylamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NCCNc1cc(Cl)ccc1Br
InChIInChI=1S/C18H20BrClN2O2/c1-24-18(23)17(11-13-5-3-2-4-6-13)22-10-9-21-16-12-14(20)7-8-15(16)19/h2-8,12,17,21-22H,9-11H2,1H3
InChIKeyRHOMSAVAPXADOT-UHFFFAOYSA-N
XLogP3.89
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.73
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
2-amino-N-(2-bromo-5-chlorophenyl)-3-phenylpropanamide
CID 81270389
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 15499312
2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetic acid
CID 70091345
(2R)-2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-3-phenylpropanoic acid
CID 119367488
3-(2-bromo-5-chloroanilino)-2-methylpropanamide
CID 81280704
methyl 2-(2-azidoethylamino)-3-phenylpropanoate
CID 66190227
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-3-phenylpropanoate
CID 17177937
methyl (2R)-2-(chloroamino)-3-(4-chlorophenyl)propanoate
CID 89299505
2-[(5-chloro-2-methylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 3810031

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-bromo-5-chloroanilino)ethylamino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[2-(2-bromo-5-chloroanilino)ethylamino]-3-phenylpropanoate (CID 170392253) is methyl 2-[2-(2-bromo-5-chloroanilino)ethylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[2-(2-bromo-5-chloroanilino)ethylamino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[2-(2-bromo-5-chloroanilino)ethylamino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NCCNc1cc(Cl)ccc1Br.
What is the InChIKey of methyl 2-[2-(2-bromo-5-chloroanilino)ethylamino]-3-phenylpropanoate?
The InChIKey is RHOMSAVAPXADOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrClN2O2/c1-24-18(23)17(11-13-5-3-2-4-6-13)22-10-9-21-16-12-14(20)7-8-15(16)19/h2-8,12,17,21-22H,9-11H2,1H3.
What are the key properties of methyl 2-[2-(2-bromo-5-chloroanilino)ethylamino]-3-phenylpropanoate?
methyl 2-[2-(2-bromo-5-chloroanilino)ethylamino]-3-phenylpropanoate has a molecular weight of 411.73 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-bromo-5-chloroanilino)ethylamino]-3-phenylpropanoate is sourced from PubChem (CID 170392253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).