2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-(1,3-oxazol-4-yl)-3-oxopropanamide

C36H45ClN4O7 — CID 20820880

IUPAC2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-(1,3-oxazol-4-yl)-3-oxopropanamide
SMILESCCCCCCCCCCCCOc1ccc(Cl)cc1NC(=O)C(C(=O)c1cocn1)N1C(=O)C(OCC)N(Cc2ccccc2)C1=O
InChIInChI=1S/C36H45ClN4O7/c1-3-5-6-7-8-9-10-11-12-16-21-48-30-20-19-27(37)22-28(30)39-33(43)31(32(42)29-24-46-25-38-29)41-34(44)35(47-4-2)40(36(41)45)23-26-17-14-13-15-18-26/h13-15,17-20,22,24-25,31,35H,3-12,16,21,23H2,1-2H3,(H,39,43)
InChIKeySCDAADJDIQQOFL-UHFFFAOYSA-N
MW681.23 g/mol
LogP7.64
Rot. Bonds21

About 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-(1,3-oxazol-4-yl)-3-oxopropanamide

2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-(1,3-oxazol-4-yl)-3-oxopropanamide (PubChem CID 20820880) has the molecular formula C36H45ClN4O7 and a molecular weight of 681.23 g/mol. Its IUPAC name is 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-(1,3-oxazol-4-yl)-3-oxopropanamide.

Molecular Properties

Compound Name2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-(1,3-oxazol-4-yl)-3-oxopropanamide
PubChem CID20820880
Molecular FormulaC36H45ClN4O7
Molecular Weight681.23 g/mol
Exact Mass680.30
IUPAC Name2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-(1,3-oxazol-4-yl)-3-oxopropanamide
SMILESCCCCCCCCCCCCOc1ccc(Cl)cc1NC(=O)C(C(=O)c1cocn1)N1C(=O)C(OCC)N(Cc2ccccc2)C1=O
InChIInChI=1S/C36H45ClN4O7/c1-3-5-6-7-8-9-10-11-12-16-21-48-30-20-19-27(37)22-28(30)39-33(43)31(32(42)29-24-46-25-38-29)41-34(44)35(47-4-2)40(36(41)45)23-26-17-14-13-15-18-26/h13-15,17-20,22,24-25,31,35H,3-12,16,21,23H2,1-2H3,(H,39,43)
InChIKeySCDAADJDIQQOFL-UHFFFAOYSA-N
XLogP7.64
TPSA131.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.23
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-(1,3-oxazol-4-yl)-3-oxopropanamide with MolForge

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Related Compounds

4-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(2,4-dimethyl-1,3-oxazol-5-yl)-3-oxopropanoyl]amino]-3-chloro-N-octylbenzamide
CID 20820923
2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-octadecoxyphenyl)-4,4-dimethyl-3-oxopentanamide
CID 102021840
2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-oxo-3-phenylpropanamide
CID 91392588
2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(2-chloro-4-dodecylsulfonylphenyl)-3-oxo-3-(2-oxochromen-3-yl)propanamide
CID 20820859
N-(5-acetamido-2-butoxy-4-chlorophenyl)-2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-4,4-dimethyl-3-oxopentanamide
CID 59929614
N-(5-chloro-2-dodecoxyphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenylpyrazol-3-yl)propanamide
CID 20821079
dodecyl 4-chloro-3-[[2-(4-ethoxy-3-methyl-2,5-dioxoimidazolidin-1-yl)-3-(4-methylphenyl)-3-oxopropanoyl]amino]benzoate
CID 59903027
methyl 2-[2-[[2-(5-butyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-phenylpropanoyl]amino]-4-chlorophenoxy]tetradecanoate
CID 20682057
N-(5-chloro-2-dodecoxyphenyl)-2-(5-ethyl-4-hydroxy-2-oxo-1,3-oxazol-3-yl)-4,4-dimethyl-3-oxopentanamide
CID 91360733
N-[2-chloro-5-[(2-tetradecoxyphenyl)sulfamoyl]phenyl]-2-(5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(1,3-thiazol-4-yl)propanamide
CID 20821024
2-amino-N-(5-chloro-2-ethoxyphenyl)-4-methylpentanamide
CID 54862650
2-bromo-N-(5-chloro-2-propoxyphenyl)butanamide
CID 62854326

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-(1,3-oxazol-4-yl)-3-oxopropanamide?
The IUPAC name of 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-(1,3-oxazol-4-yl)-3-oxopropanamide (CID 20820880) is 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-(1,3-oxazol-4-yl)-3-oxopropanamide.
What is the SMILES notation for 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-(1,3-oxazol-4-yl)-3-oxopropanamide?
The canonical SMILES for 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-(1,3-oxazol-4-yl)-3-oxopropanamide is CCCCCCCCCCCCOc1ccc(Cl)cc1NC(=O)C(C(=O)c1cocn1)N1C(=O)C(OCC)N(Cc2ccccc2)C1=O.
What is the InChIKey of 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-(1,3-oxazol-4-yl)-3-oxopropanamide?
The InChIKey is SCDAADJDIQQOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45ClN4O7/c1-3-5-6-7-8-9-10-11-12-16-21-48-30-20-19-27(37)22-28(30)39-33(43)31(32(42)29-24-46-25-38-29)41-34(44)35(47-4-2)40(36(41)45)23-26-17-14-13-15-18-26/h13-15,17-20,22,24-25,31,35H,3-12,16,21,23H2,1-2H3,(H,39,43).
What are the key properties of 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-(1,3-oxazol-4-yl)-3-oxopropanamide?
2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-(1,3-oxazol-4-yl)-3-oxopropanamide has a molecular weight of 681.23 g/mol, XLogP of 7.64, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-(1,3-oxazol-4-yl)-3-oxopropanamide is sourced from PubChem (CID 20820880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).