methyl 4-[[[2-[[(1R)-1-(4-bromophenyl)propyl]amino]acetyl]amino]methyl]benzoate

C20H23BrN2O3 — CID 9263688

IUPACmethyl 4-[[[2-[[(1R)-1-(4-bromophenyl)propyl]amino]acetyl]amino]methyl]benzoate
SMILESCC[C@@H](NCC(=O)NCc1ccc(C(=O)OC)cc1)c1ccc(Br)cc1
InChIInChI=1S/C20H23BrN2O3/c1-3-18(15-8-10-17(21)11-9-15)22-13-19(24)23-12-14-4-6-16(7-5-14)20(25)26-2/h4-11,18,22H,3,12-13H2,1-2H3,(H,23,24)/t18-/m1/s1
InChIKeyQFSPNQBJICJWMZ-GOSISDBHSA-N
MW419.32 g/mol
LogP3.59
Rot. Bonds8

About methyl 4-[[[2-[[(1R)-1-(4-bromophenyl)propyl]amino]acetyl]amino]methyl]benzoate

methyl 4-[[[2-[[(1R)-1-(4-bromophenyl)propyl]amino]acetyl]amino]methyl]benzoate (PubChem CID 9263688) has the molecular formula C20H23BrN2O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is methyl 4-[[[2-[[(1R)-1-(4-bromophenyl)propyl]amino]acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[[(1R)-1-(4-bromophenyl)propyl]amino]acetyl]amino]methyl]benzoate
PubChem CID9263688
Molecular FormulaC20H23BrN2O3
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC Namemethyl 4-[[[2-[[(1R)-1-(4-bromophenyl)propyl]amino]acetyl]amino]methyl]benzoate
SMILESCC[C@@H](NCC(=O)NCc1ccc(C(=O)OC)cc1)c1ccc(Br)cc1
InChIInChI=1S/C20H23BrN2O3/c1-3-18(15-8-10-17(21)11-9-15)22-13-19(24)23-12-14-4-6-16(7-5-14)20(25)26-2/h4-11,18,22H,3,12-13H2,1-2H3,(H,23,24)/t18-/m1/s1
InChIKeyQFSPNQBJICJWMZ-GOSISDBHSA-N
XLogP3.59
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[[2-[[(1R)-1-(4-bromophenyl)propyl]amino]acetyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[[2-(propan-2-ylamino)acetyl]amino]methyl]benzoate
CID 60641043
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(1S)-1-(4-bromophenyl)propyl]amino]acetamide
CID 9263625
methyl 2-[1-(4-bromophenyl)propylamino]acetate
CID 43177477
methyl 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoate
CID 81356687
methyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate
CID 60685580
methyl 2-[[2-[[(1S)-1-(4-bromophenyl)propyl]amino]acetyl]amino]benzoate
CID 9263761
N-(4-acetylphenyl)-2-[[(1R)-1-(4-bromophenyl)propyl]amino]acetamide
CID 9263772
2-[[(1S)-1-(4-bromophenyl)propyl]amino]-N-(3-phenylpropyl)acetamide
CID 9263745
methyl 4-[[[2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]methyl]benzoate
CID 9050488
2-[[(1S)-1-(4-bromophenyl)propyl]amino]-N-(tert-butylcarbamoyl)acetamide
CID 9263209
2-[1-(4-chlorophenyl)propylamino]-N-[(3,5-difluorophenyl)methyl]acetamide
CID 112841221
methyl 4-[[[(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoyl]amino]methyl]benzoate
CID 51968939

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[[(1R)-1-(4-bromophenyl)propyl]amino]acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[[(1R)-1-(4-bromophenyl)propyl]amino]acetyl]amino]methyl]benzoate (CID 9263688) is methyl 4-[[[2-[[(1R)-1-(4-bromophenyl)propyl]amino]acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[[(1R)-1-(4-bromophenyl)propyl]amino]acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[[(1R)-1-(4-bromophenyl)propyl]amino]acetyl]amino]methyl]benzoate is CC[C@@H](NCC(=O)NCc1ccc(C(=O)OC)cc1)c1ccc(Br)cc1.
What is the InChIKey of methyl 4-[[[2-[[(1R)-1-(4-bromophenyl)propyl]amino]acetyl]amino]methyl]benzoate?
The InChIKey is QFSPNQBJICJWMZ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H23BrN2O3/c1-3-18(15-8-10-17(21)11-9-15)22-13-19(24)23-12-14-4-6-16(7-5-14)20(25)26-2/h4-11,18,22H,3,12-13H2,1-2H3,(H,23,24)/t18-/m1/s1.
What are the key properties of methyl 4-[[[2-[[(1R)-1-(4-bromophenyl)propyl]amino]acetyl]amino]methyl]benzoate?
methyl 4-[[[2-[[(1R)-1-(4-bromophenyl)propyl]amino]acetyl]amino]methyl]benzoate has a molecular weight of 419.32 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[[(1R)-1-(4-bromophenyl)propyl]amino]acetyl]amino]methyl]benzoate is sourced from PubChem (CID 9263688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).