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

C31H33Cl2N3O4 — CID 18768622

IUPAC2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-(4-phenylbutylcarbamoyl)phenyl]methyl]-1,3-diazinan-5-yl]acetic acid
SMILESO=C(O)CC1CN(Cc2ccc(Cl)cc2Cl)C(=O)N(Cc2ccccc2C(=O)NCCCCc2ccccc2)C1
InChIInChI=1S/C31H33Cl2N3O4/c32-26-14-13-25(28(33)17-26)21-36-19-23(16-29(37)38)18-35(31(36)40)20-24-11-4-5-12-27(24)30(39)34-15-7-6-10-22-8-2-1-3-9-22/h1-5,8-9,11-14,17,23H,6-7,10,15-16,18-21H2,(H,34,39)(H,37,38)
InChIKeyCZNVCSZNBBAXQL-UHFFFAOYSA-N
MW582.53 g/mol
LogP6.27
Rot. Bonds12

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

2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-(4-phenylbutylcarbamoyl)phenyl]methyl]-1,3-diazinan-5-yl]acetic acid (PubChem CID 18768622) has the molecular formula C31H33Cl2N3O4 and a molecular weight of 582.53 g/mol. Its IUPAC name is 2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-(4-phenylbutylcarbamoyl)phenyl]methyl]-1,3-diazinan-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-(4-phenylbutylcarbamoyl)phenyl]methyl]-1,3-diazinan-5-yl]acetic acid
PubChem CID18768622
Molecular FormulaC31H33Cl2N3O4
Molecular Weight582.53 g/mol
Exact Mass581.18
IUPAC Name2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-(4-phenylbutylcarbamoyl)phenyl]methyl]-1,3-diazinan-5-yl]acetic acid
SMILESO=C(O)CC1CN(Cc2ccc(Cl)cc2Cl)C(=O)N(Cc2ccccc2C(=O)NCCCCc2ccccc2)C1
InChIInChI=1S/C31H33Cl2N3O4/c32-26-14-13-25(28(33)17-26)21-36-19-23(16-29(37)38)18-35(31(36)40)20-24-11-4-5-12-27(24)30(39)34-15-7-6-10-22-8-2-1-3-9-22/h1-5,8-9,11-14,17,23H,6-7,10,15-16,18-21H2,(H,34,39)(H,37,38)
InChIKeyCZNVCSZNBBAXQL-UHFFFAOYSA-N
XLogP6.27
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.53
LogP ≤ 56.27
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-[[2-[benzyl-[2-(dimethylamino)ethyl]carbamoyl]phenyl]methyl]-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
CID 20601180
2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-[(2-phenoxyphenyl)carbamoyl]phenyl]methyl]-1,3-diazinan-5-yl]acetic acid
CID 18768583
2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-1,3-diazinan-5-yl]acetic acid
CID 20601103
methyl 2-[[3-[(2,4-dichlorophenyl)methyl]-5-(2-methoxy-2-oxoethyl)-2-oxo-1,3-diazinan-1-yl]methyl]benzoate
CID 20601286
2-[1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
CID 18768502
2-[1-(4-bromophenyl)-3-[[2-(hexylcarbamoyl)phenyl]methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
CID 20601209
2-[1-[(2,4-dichlorophenyl)methyl]-3-(2-ethoxyethyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
CID 18768623
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-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-(5-phenylpentyl)benzamide
CID 23544132
N-[(2,4-dichlorophenyl)methyl]-3-phenylpropan-1-amine
CID 30053289
2-fluoro-N-(4-phenylbutyl)benzamide
CID 2057513
N-[4-(3-chlorophenyl)butyl]-2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzamide
CID 23544301

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-(4-phenylbutylcarbamoyl)phenyl]methyl]-1,3-diazinan-5-yl]acetic acid?
The IUPAC name of 2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-(4-phenylbutylcarbamoyl)phenyl]methyl]-1,3-diazinan-5-yl]acetic acid (CID 18768622) is 2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-(4-phenylbutylcarbamoyl)phenyl]methyl]-1,3-diazinan-5-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-(4-phenylbutylcarbamoyl)phenyl]methyl]-1,3-diazinan-5-yl]acetic acid?
The canonical SMILES for 2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-(4-phenylbutylcarbamoyl)phenyl]methyl]-1,3-diazinan-5-yl]acetic acid is O=C(O)CC1CN(Cc2ccc(Cl)cc2Cl)C(=O)N(Cc2ccccc2C(=O)NCCCCc2ccccc2)C1.
What is the InChIKey of 2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-(4-phenylbutylcarbamoyl)phenyl]methyl]-1,3-diazinan-5-yl]acetic acid?
The InChIKey is CZNVCSZNBBAXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N3O4/c32-26-14-13-25(28(33)17-26)21-36-19-23(16-29(37)38)18-35(31(36)40)20-24-11-4-5-12-27(24)30(39)34-15-7-6-10-22-8-2-1-3-9-22/h1-5,8-9,11-14,17,23H,6-7,10,15-16,18-21H2,(H,34,39)(H,37,38).
What are the key properties of 2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-(4-phenylbutylcarbamoyl)phenyl]methyl]-1,3-diazinan-5-yl]acetic acid?
2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-(4-phenylbutylcarbamoyl)phenyl]methyl]-1,3-diazinan-5-yl]acetic acid has a molecular weight of 582.53 g/mol, XLogP of 6.27, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[[2-(4-phenylbutylcarbamoyl)phenyl]methyl]-1,3-diazinan-5-yl]acetic acid is sourced from PubChem (CID 18768622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).