methyl 4-[[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propanoylamino]methyl]benzoate

C21H25BrN2O4 — CID 112807430

IUPACmethyl 4-[[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propanoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C(C)NC(C)c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C21H25BrN2O4/c1-13(17-9-10-19(27-3)18(22)11-17)24-14(2)20(25)23-12-15-5-7-16(8-6-15)21(26)28-4/h5-11,13-14,24H,12H2,1-4H3,(H,23,25)
InChIKeyIWQNZIKEKBIHJX-UHFFFAOYSA-N
MW449.35 g/mol
LogP3.60
Rot. Bonds8

About methyl 4-[[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propanoylamino]methyl]benzoate

methyl 4-[[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propanoylamino]methyl]benzoate (PubChem CID 112807430) has the molecular formula C21H25BrN2O4 and a molecular weight of 449.35 g/mol. Its IUPAC name is methyl 4-[[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propanoylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propanoylamino]methyl]benzoate
PubChem CID112807430
Molecular FormulaC21H25BrN2O4
Molecular Weight449.35 g/mol
Exact Mass448.10
IUPAC Namemethyl 4-[[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propanoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C(C)NC(C)c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C21H25BrN2O4/c1-13(17-9-10-19(27-3)18(22)11-17)24-14(2)20(25)23-12-15-5-7-16(8-6-15)21(26)28-4/h5-11,13-14,24H,12H2,1-4H3,(H,23,25)
InChIKeyIWQNZIKEKBIHJX-UHFFFAOYSA-N
XLogP3.60
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propanoylamino]methyl]benzoate with MolForge

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Related Compounds

(2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 9001411
(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-propan-2-ylpropanamide
CID 9001696
methyl N-[(2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]carbamate
CID 9001749
2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-tert-butylpropanamide
CID 115574026
4-[[(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]amino]benzamide
CID 9001487
(2R)-N-(3-acetylphenyl)-2-[[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanamide
CID 9001274
1-(4-acetylpiperazin-1-yl)-2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propan-1-one
CID 86919742
N-[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 46433680
N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-4-methoxybenzamide
CID 8962855
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methoxypropanamide
CID 112685677
(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-(cyclohexylcarbamoyl)propanamide
CID 9001543
methyl 4-[(3-bromo-4-methoxyphenyl)methoxy]benzoate
CID 60673471

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propanoylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propanoylamino]methyl]benzoate (CID 112807430) is methyl 4-[[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propanoylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propanoylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propanoylamino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)C(C)NC(C)c2ccc(OC)c(Br)c2)cc1.
What is the InChIKey of methyl 4-[[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propanoylamino]methyl]benzoate?
The InChIKey is IWQNZIKEKBIHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O4/c1-13(17-9-10-19(27-3)18(22)11-17)24-14(2)20(25)23-12-15-5-7-16(8-6-15)21(26)28-4/h5-11,13-14,24H,12H2,1-4H3,(H,23,25).
What are the key properties of methyl 4-[[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propanoylamino]methyl]benzoate?
methyl 4-[[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propanoylamino]methyl]benzoate has a molecular weight of 449.35 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propanoylamino]methyl]benzoate is sourced from PubChem (CID 112807430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).