[[2,6-dibromo-4-[2-(4-phenoxyphenyl)ethylcarbamoyl]phenyl]methyl-[(3-phenoxyphenyl)methyl]amino] acetate

C37H32Br2N2O5 — CID 90874250

IUPAC[[2,6-dibromo-4-[2-(4-phenoxyphenyl)ethylcarbamoyl]phenyl]methyl-[(3-phenoxyphenyl)methyl]amino] acetate
SMILESCC(=O)ON(Cc1cccc(Oc2ccccc2)c1)Cc1c(Br)cc(C(=O)NCCc2ccc(Oc3ccccc3)cc2)cc1Br
InChIInChI=1S/C37H32Br2N2O5/c1-26(42)46-41(24-28-9-8-14-33(21-28)45-31-12-6-3-7-13-31)25-34-35(38)22-29(23-36(34)39)37(43)40-20-19-27-15-17-32(18-16-27)44-30-10-4-2-5-11-30/h2-18,21-23H,19-20,24-25H2,1H3,(H,40,43)
InChIKeyFXYSTIYMSYCGEI-UHFFFAOYSA-N
MW744.48 g/mol
LogP9.25
Rot. Bonds13

About [[2,6-dibromo-4-[2-(4-phenoxyphenyl)ethylcarbamoyl]phenyl]methyl-[(3-phenoxyphenyl)methyl]amino] acetate

[[2,6-dibromo-4-[2-(4-phenoxyphenyl)ethylcarbamoyl]phenyl]methyl-[(3-phenoxyphenyl)methyl]amino] acetate (PubChem CID 90874250) has the molecular formula C37H32Br2N2O5 and a molecular weight of 744.48 g/mol. Its IUPAC name is [[2,6-dibromo-4-[2-(4-phenoxyphenyl)ethylcarbamoyl]phenyl]methyl-[(3-phenoxyphenyl)methyl]amino] acetate.

Molecular Properties

Compound Name[[2,6-dibromo-4-[2-(4-phenoxyphenyl)ethylcarbamoyl]phenyl]methyl-[(3-phenoxyphenyl)methyl]amino] acetate
PubChem CID90874250
Molecular FormulaC37H32Br2N2O5
Molecular Weight744.48 g/mol
Exact Mass742.07
IUPAC Name[[2,6-dibromo-4-[2-(4-phenoxyphenyl)ethylcarbamoyl]phenyl]methyl-[(3-phenoxyphenyl)methyl]amino] acetate
SMILESCC(=O)ON(Cc1cccc(Oc2ccccc2)c1)Cc1c(Br)cc(C(=O)NCCc2ccc(Oc3ccccc3)cc2)cc1Br
InChIInChI=1S/C37H32Br2N2O5/c1-26(42)46-41(24-28-9-8-14-33(21-28)45-31-12-6-3-7-13-31)25-34-35(38)22-29(23-36(34)39)37(43)40-20-19-27-15-17-32(18-16-27)44-30-10-4-2-5-11-30/h2-18,21-23H,19-20,24-25H2,1H3,(H,40,43)
InChIKeyFXYSTIYMSYCGEI-UHFFFAOYSA-N
XLogP9.25
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.48
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dibromo-N-(2-phenylethyl)benzamide
CID 107980021
3,5-dibromo-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 107980616
3-bromo-4-[[[3-(4-fluorophenyl)phenyl]methylamino]methyl]-N-[2-(4-phenoxyphenyl)ethyl]benzamide
CID 173196073
2-methyl-N-[2-(4-phenoxyphenyl)ethyl]propanamide
CID 22953723
N-benzyl-4-chloro-N-[[3-(4-chlorophenoxy)phenyl]methyl]benzamide
CID 3890451
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
N-[2-(4-methoxyphenyl)ethyl]-3-phenylbenzamide
CID 117087730
2-[[3-(dodecylcarbamoyl)phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]-2-oxoacetic acid
CID 11398984
[[4-(dodecylcarbamoyl)phenyl]methyl-[(4-pentylphenyl)methyl]amino] acetate
CID 91504695
N-[2-(4-ethoxyphenyl)ethyl]benzamide
CID 110788107
2-methyl-N-[2-(4-phenoxyphenyl)ethyl]butanamide
CID 126657315
5-phenoxy-N-(2-phenylethyl)furan-2-carboxamide
CID 75361139

Frequently Asked Questions

What is the IUPAC name of [[2,6-dibromo-4-[2-(4-phenoxyphenyl)ethylcarbamoyl]phenyl]methyl-[(3-phenoxyphenyl)methyl]amino] acetate?
The IUPAC name of [[2,6-dibromo-4-[2-(4-phenoxyphenyl)ethylcarbamoyl]phenyl]methyl-[(3-phenoxyphenyl)methyl]amino] acetate (CID 90874250) is [[2,6-dibromo-4-[2-(4-phenoxyphenyl)ethylcarbamoyl]phenyl]methyl-[(3-phenoxyphenyl)methyl]amino] acetate.
What is the SMILES notation for [[2,6-dibromo-4-[2-(4-phenoxyphenyl)ethylcarbamoyl]phenyl]methyl-[(3-phenoxyphenyl)methyl]amino] acetate?
The canonical SMILES for [[2,6-dibromo-4-[2-(4-phenoxyphenyl)ethylcarbamoyl]phenyl]methyl-[(3-phenoxyphenyl)methyl]amino] acetate is CC(=O)ON(Cc1cccc(Oc2ccccc2)c1)Cc1c(Br)cc(C(=O)NCCc2ccc(Oc3ccccc3)cc2)cc1Br.
What is the InChIKey of [[2,6-dibromo-4-[2-(4-phenoxyphenyl)ethylcarbamoyl]phenyl]methyl-[(3-phenoxyphenyl)methyl]amino] acetate?
The InChIKey is FXYSTIYMSYCGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32Br2N2O5/c1-26(42)46-41(24-28-9-8-14-33(21-28)45-31-12-6-3-7-13-31)25-34-35(38)22-29(23-36(34)39)37(43)40-20-19-27-15-17-32(18-16-27)44-30-10-4-2-5-11-30/h2-18,21-23H,19-20,24-25H2,1H3,(H,40,43).
What are the key properties of [[2,6-dibromo-4-[2-(4-phenoxyphenyl)ethylcarbamoyl]phenyl]methyl-[(3-phenoxyphenyl)methyl]amino] acetate?
[[2,6-dibromo-4-[2-(4-phenoxyphenyl)ethylcarbamoyl]phenyl]methyl-[(3-phenoxyphenyl)methyl]amino] acetate has a molecular weight of 744.48 g/mol, XLogP of 9.25, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,6-dibromo-4-[2-(4-phenoxyphenyl)ethylcarbamoyl]phenyl]methyl-[(3-phenoxyphenyl)methyl]amino] acetate is sourced from PubChem (CID 90874250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).