dimethyl 2-[(4-bromoanilino)methyl]-2-[2-(4-bromoanilino)-2-phenylethyl]propanedioate

C26H26Br2N2O4 — CID 177402033

IUPACdimethyl 2-[(4-bromoanilino)methyl]-2-[2-(4-bromoanilino)-2-phenylethyl]propanedioate
SMILESCOC(=O)C(CNc1ccc(Br)cc1)(CC(Nc1ccc(Br)cc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C26H26Br2N2O4/c1-33-24(31)26(25(32)34-2,17-29-21-12-8-19(27)9-13-21)16-23(18-6-4-3-5-7-18)30-22-14-10-20(28)11-15-22/h3-15,23,29-30H,16-17H2,1-2H3
InChIKeyZBTBNZVAAJADSN-UHFFFAOYSA-N
MW590.31 g/mol
LogP6.20
Rot. Bonds10

About dimethyl 2-[(4-bromoanilino)methyl]-2-[2-(4-bromoanilino)-2-phenylethyl]propanedioate

dimethyl 2-[(4-bromoanilino)methyl]-2-[2-(4-bromoanilino)-2-phenylethyl]propanedioate (PubChem CID 177402033) has the molecular formula C26H26Br2N2O4 and a molecular weight of 590.31 g/mol. Its IUPAC name is dimethyl 2-[(4-bromoanilino)methyl]-2-[2-(4-bromoanilino)-2-phenylethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(4-bromoanilino)methyl]-2-[2-(4-bromoanilino)-2-phenylethyl]propanedioate
PubChem CID177402033
Molecular FormulaC26H26Br2N2O4
Molecular Weight590.31 g/mol
Exact Mass588.03
IUPAC Namedimethyl 2-[(4-bromoanilino)methyl]-2-[2-(4-bromoanilino)-2-phenylethyl]propanedioate
SMILESCOC(=O)C(CNc1ccc(Br)cc1)(CC(Nc1ccc(Br)cc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C26H26Br2N2O4/c1-33-24(31)26(25(32)34-2,17-29-21-12-8-19(27)9-13-21)16-23(18-6-4-3-5-7-18)30-22-14-10-20(28)11-15-22/h3-15,23,29-30H,16-17H2,1-2H3
InChIKeyZBTBNZVAAJADSN-UHFFFAOYSA-N
XLogP6.20
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.31
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-(4-bromophenyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]propanoate
CID 10595796
3-(4-bromoanilino)-1-(4-bromophenyl)-3-phenylpropan-1-one
CID 15731336
3-(4-bromoanilino)-3-(4-bromophenyl)-1-phenylpropan-1-ol
CID 132593927
2-(4-bromoanilino)-N-(1-phenylpropyl)acetamide
CID 54811171
4-[1-(4-bromophenyl)propylamino]benzoic acid
CID 43321634
4-bromo-N-(1-phenylpentyl)aniline
CID 43762744
4-bromo-N-(2-diphenylphosphoryl-1-phenylethyl)aniline
CID 141410491
methyl (3S)-3-anilino-3-phenylpropanoate
CID 10777401
methyl 2-hydroxy-2-methyl-3-(1-phenylethylamino)propanoate
CID 104643578
methyl 2,2-dimethyl-3-(1-phenylpropylamino)propanoate
CID 79623966
1-(4-bromophenyl)-N-(4-methoxyphenyl)ethane-1,2-diamine
CID 65385796
1-(4-bromophenyl)-3-(4-iodoanilino)-3-phenylpropan-1-one
CID 132593966

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4-bromoanilino)methyl]-2-[2-(4-bromoanilino)-2-phenylethyl]propanedioate?
The IUPAC name of dimethyl 2-[(4-bromoanilino)methyl]-2-[2-(4-bromoanilino)-2-phenylethyl]propanedioate (CID 177402033) is dimethyl 2-[(4-bromoanilino)methyl]-2-[2-(4-bromoanilino)-2-phenylethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(4-bromoanilino)methyl]-2-[2-(4-bromoanilino)-2-phenylethyl]propanedioate?
The canonical SMILES for dimethyl 2-[(4-bromoanilino)methyl]-2-[2-(4-bromoanilino)-2-phenylethyl]propanedioate is COC(=O)C(CNc1ccc(Br)cc1)(CC(Nc1ccc(Br)cc1)c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(4-bromoanilino)methyl]-2-[2-(4-bromoanilino)-2-phenylethyl]propanedioate?
The InChIKey is ZBTBNZVAAJADSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Br2N2O4/c1-33-24(31)26(25(32)34-2,17-29-21-12-8-19(27)9-13-21)16-23(18-6-4-3-5-7-18)30-22-14-10-20(28)11-15-22/h3-15,23,29-30H,16-17H2,1-2H3.
What are the key properties of dimethyl 2-[(4-bromoanilino)methyl]-2-[2-(4-bromoanilino)-2-phenylethyl]propanedioate?
dimethyl 2-[(4-bromoanilino)methyl]-2-[2-(4-bromoanilino)-2-phenylethyl]propanedioate has a molecular weight of 590.31 g/mol, XLogP of 6.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4-bromoanilino)methyl]-2-[2-(4-bromoanilino)-2-phenylethyl]propanedioate is sourced from PubChem (CID 177402033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).