2-[1-(4-bromophenyl)-3-[[2-(hexylcarbamoyl)phenyl]methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid

C26H32BrN3O4 — CID 20601209

IUPAC2-[1-(4-bromophenyl)-3-[[2-(hexylcarbamoyl)phenyl]methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
SMILESCCCCCCNC(=O)c1ccccc1CN1CC(CC(=O)O)CN(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C26H32BrN3O4/c1-2-3-4-7-14-28-25(33)23-9-6-5-8-20(23)18-29-16-19(15-24(31)32)17-30(26(29)34)22-12-10-21(27)11-13-22/h5-6,8-13,19H,2-4,7,14-18H2,1H3,(H,28,33)(H,31,32)
InChIKeyIQSNCVHLYZKISX-UHFFFAOYSA-N
MW530.46 g/mol
LogP5.29
Rot. Bonds11

About 2-[1-(4-bromophenyl)-3-[[2-(hexylcarbamoyl)phenyl]methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid

2-[1-(4-bromophenyl)-3-[[2-(hexylcarbamoyl)phenyl]methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid (PubChem CID 20601209) has the molecular formula C26H32BrN3O4 and a molecular weight of 530.46 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-3-[[2-(hexylcarbamoyl)phenyl]methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-3-[[2-(hexylcarbamoyl)phenyl]methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
PubChem CID20601209
Molecular FormulaC26H32BrN3O4
Molecular Weight530.46 g/mol
Exact Mass529.16
IUPAC Name2-[1-(4-bromophenyl)-3-[[2-(hexylcarbamoyl)phenyl]methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
SMILESCCCCCCNC(=O)c1ccccc1CN1CC(CC(=O)O)CN(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C26H32BrN3O4/c1-2-3-4-7-14-28-25(33)23-9-6-5-8-20(23)18-29-16-19(15-24(31)32)17-30(26(29)34)22-12-10-21(27)11-13-22/h5-6,8-13,19H,2-4,7,14-18H2,1H3,(H,28,33)(H,31,32)
InChIKeyIQSNCVHLYZKISX-UHFFFAOYSA-N
XLogP5.29
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.46
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-bromophenyl)-3-[[2-[3-(1H-indol-3-yl)propylcarbamoyl]phenyl]methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
CID 70033191
2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid;methyl 2-[1-(4-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetate
CID 158768720
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CID 142078686
2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-(4-phenylbutylcarbamoyl)phenyl]methyl]-1,3-diazinan-5-yl]acetic acid
CID 18768622
2-[(2,5-dioxoimidazolidin-1-yl)methyl]-N-pentylbenzamide
CID 17435485
2-(hydroxymethyl)-N-tetradecylbenzamide
CID 23299401
2-amino-N-dodecylbenzamide
CID 54099396
2-(nonylcarbamoyl)benzoic acid
CID 177437719
2-(octacosylcarbamoyl)benzoic acid
CID 175036056
4-bromo-N-hexadecylbenzamide
CID 54791037
(3S)-1-(4-bromophenyl)-5-oxo-N-[2-(propylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 34751808
2-[1-(hexylcarbamoyl)azetidin-3-yl]acetic acid
CID 64617301

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)-3-[[2-(hexylcarbamoyl)phenyl]methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid?
The IUPAC name of 2-[1-(4-bromophenyl)-3-[[2-(hexylcarbamoyl)phenyl]methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid (CID 20601209) is 2-[1-(4-bromophenyl)-3-[[2-(hexylcarbamoyl)phenyl]methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-bromophenyl)-3-[[2-(hexylcarbamoyl)phenyl]methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid?
The canonical SMILES for 2-[1-(4-bromophenyl)-3-[[2-(hexylcarbamoyl)phenyl]methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid is CCCCCCNC(=O)c1ccccc1CN1CC(CC(=O)O)CN(c2ccc(Br)cc2)C1=O.
What is the InChIKey of 2-[1-(4-bromophenyl)-3-[[2-(hexylcarbamoyl)phenyl]methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid?
The InChIKey is IQSNCVHLYZKISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrN3O4/c1-2-3-4-7-14-28-25(33)23-9-6-5-8-20(23)18-29-16-19(15-24(31)32)17-30(26(29)34)22-12-10-21(27)11-13-22/h5-6,8-13,19H,2-4,7,14-18H2,1H3,(H,28,33)(H,31,32).
What are the key properties of 2-[1-(4-bromophenyl)-3-[[2-(hexylcarbamoyl)phenyl]methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid?
2-[1-(4-bromophenyl)-3-[[2-(hexylcarbamoyl)phenyl]methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid has a molecular weight of 530.46 g/mol, XLogP of 5.29, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)-3-[[2-(hexylcarbamoyl)phenyl]methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid is sourced from PubChem (CID 20601209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).