3-[(4-bromophenyl)methyl-[[3-[2-(dibenzylamino)ethoxy]phenyl]methyl]amino]propanoic acid

C33H35BrN2O3 — CID 66912882

IUPAC3-[(4-bromophenyl)methyl-[[3-[2-(dibenzylamino)ethoxy]phenyl]methyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccc(Br)cc1)Cc1cccc(OCCN(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C33H35BrN2O3/c34-31-16-14-29(15-17-31)25-35(19-18-33(37)38)26-30-12-7-13-32(22-30)39-21-20-36(23-27-8-3-1-4-9-27)24-28-10-5-2-6-11-28/h1-17,22H,18-21,23-26H2,(H,37,38)
InChIKeyCVMYRJTVHZLOHH-UHFFFAOYSA-N
MW587.56 g/mol
LogP7.01
Rot. Bonds15

About 3-[(4-bromophenyl)methyl-[[3-[2-(dibenzylamino)ethoxy]phenyl]methyl]amino]propanoic acid

3-[(4-bromophenyl)methyl-[[3-[2-(dibenzylamino)ethoxy]phenyl]methyl]amino]propanoic acid (PubChem CID 66912882) has the molecular formula C33H35BrN2O3 and a molecular weight of 587.56 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl-[[3-[2-(dibenzylamino)ethoxy]phenyl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl-[[3-[2-(dibenzylamino)ethoxy]phenyl]methyl]amino]propanoic acid
PubChem CID66912882
Molecular FormulaC33H35BrN2O3
Molecular Weight587.56 g/mol
Exact Mass586.18
IUPAC Name3-[(4-bromophenyl)methyl-[[3-[2-(dibenzylamino)ethoxy]phenyl]methyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccc(Br)cc1)Cc1cccc(OCCN(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C33H35BrN2O3/c34-31-16-14-29(15-17-31)25-35(19-18-33(37)38)26-30-12-7-13-32(22-30)39-21-20-36(23-27-8-3-1-4-9-27)24-28-10-5-2-6-11-28/h1-17,22H,18-21,23-26H2,(H,37,38)
InChIKeyCVMYRJTVHZLOHH-UHFFFAOYSA-N
XLogP7.01
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.56
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-fluorophenyl)methyl-[(3-phenoxyphenyl)methyl]amino]propanoic acid
CID 23856943
azane;3-(dibenzylamino)propanoic acid
CID 162310692
1-[3-[2-(dibenzylamino)ethoxy]phenyl]-2-(3-phenylmethoxyphenyl)ethanone
CID 173192077
methyl 3-[[4-[2-(dibenzylamino)ethoxy]benzoyl]-[(3-phenoxyphenyl)methyl]amino]propanoate
CID 66912637
3-[benzyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82327653
2-[[3-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(3-phenoxyphenyl)propanoic acid
CID 66912967
3-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl-propylamino]propanoic acid
CID 23121570
3-[3-(4-benzylphenoxy)propyl-(pyridin-3-ylmethyl)amino]propanoic acid
CID 70128798
3-[butyl-[2-(3-methylphenoxy)ethyl]amino]propanoic acid
CID 82329411
2-[benzyl-[(4-bromophenyl)methyl]amino]ethanol;hydrochloride
CID 2845478
3-[benzyl(2-hydroxyethyl)amino]propanoic acid
CID 43841843
2-[2-(3-bromophenoxy)ethyl-methylamino]acetic acid
CID 43442338

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl-[[3-[2-(dibenzylamino)ethoxy]phenyl]methyl]amino]propanoic acid?
The IUPAC name of 3-[(4-bromophenyl)methyl-[[3-[2-(dibenzylamino)ethoxy]phenyl]methyl]amino]propanoic acid (CID 66912882) is 3-[(4-bromophenyl)methyl-[[3-[2-(dibenzylamino)ethoxy]phenyl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-[(4-bromophenyl)methyl-[[3-[2-(dibenzylamino)ethoxy]phenyl]methyl]amino]propanoic acid?
The canonical SMILES for 3-[(4-bromophenyl)methyl-[[3-[2-(dibenzylamino)ethoxy]phenyl]methyl]amino]propanoic acid is O=C(O)CCN(Cc1ccc(Br)cc1)Cc1cccc(OCCN(Cc2ccccc2)Cc2ccccc2)c1.
What is the InChIKey of 3-[(4-bromophenyl)methyl-[[3-[2-(dibenzylamino)ethoxy]phenyl]methyl]amino]propanoic acid?
The InChIKey is CVMYRJTVHZLOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35BrN2O3/c34-31-16-14-29(15-17-31)25-35(19-18-33(37)38)26-30-12-7-13-32(22-30)39-21-20-36(23-27-8-3-1-4-9-27)24-28-10-5-2-6-11-28/h1-17,22H,18-21,23-26H2,(H,37,38).
What are the key properties of 3-[(4-bromophenyl)methyl-[[3-[2-(dibenzylamino)ethoxy]phenyl]methyl]amino]propanoic acid?
3-[(4-bromophenyl)methyl-[[3-[2-(dibenzylamino)ethoxy]phenyl]methyl]amino]propanoic acid has a molecular weight of 587.56 g/mol, XLogP of 7.01, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl-[[3-[2-(dibenzylamino)ethoxy]phenyl]methyl]amino]propanoic acid is sourced from PubChem (CID 66912882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).