2-(3-benzyl-4-dodecoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxo-N-(2,4,6-trichlorophenyl)pentanamide

C35H46Cl3N3O5 — CID 91242096

IUPAC2-(3-benzyl-4-dodecoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxo-N-(2,4,6-trichlorophenyl)pentanamide
SMILESCCCCCCCCCCCCOc1c(O)n(C(C(=O)Nc2c(Cl)cc(Cl)cc2Cl)C(=O)C(C)(C)C)c(=O)n1Cc1ccccc1
InChIInChI=1S/C35H46Cl3N3O5/c1-5-6-7-8-9-10-11-12-13-17-20-46-33-32(44)41(34(45)40(33)23-24-18-15-14-16-19-24)29(30(42)35(2,3)4)31(43)39-28-26(37)21-25(36)22-27(28)38/h14-16,18-19,21-22,29,44H,5-13,17,20,23H2,1-4H3,(H,39,43)
InChIKeyMZXDHYDCRZVEKM-UHFFFAOYSA-N
MW695.13 g/mol
LogP9.46
Rot. Bonds18

About 2-(3-benzyl-4-dodecoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxo-N-(2,4,6-trichlorophenyl)pentanamide

2-(3-benzyl-4-dodecoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxo-N-(2,4,6-trichlorophenyl)pentanamide (PubChem CID 91242096) has the molecular formula C35H46Cl3N3O5 and a molecular weight of 695.13 g/mol. Its IUPAC name is 2-(3-benzyl-4-dodecoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxo-N-(2,4,6-trichlorophenyl)pentanamide.

Molecular Properties

Compound Name2-(3-benzyl-4-dodecoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxo-N-(2,4,6-trichlorophenyl)pentanamide
PubChem CID91242096
Molecular FormulaC35H46Cl3N3O5
Molecular Weight695.13 g/mol
Exact Mass693.25
IUPAC Name2-(3-benzyl-4-dodecoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxo-N-(2,4,6-trichlorophenyl)pentanamide
SMILESCCCCCCCCCCCCOc1c(O)n(C(C(=O)Nc2c(Cl)cc(Cl)cc2Cl)C(=O)C(C)(C)C)c(=O)n1Cc1ccccc1
InChIInChI=1S/C35H46Cl3N3O5/c1-5-6-7-8-9-10-11-12-13-17-20-46-33-32(44)41(34(45)40(33)23-24-18-15-14-16-19-24)29(30(42)35(2,3)4)31(43)39-28-26(37)21-25(36)22-27(28)38/h14-16,18-19,21-22,29,44H,5-13,17,20,23H2,1-4H3,(H,39,43)
InChIKeyMZXDHYDCRZVEKM-UHFFFAOYSA-N
XLogP9.46
TPSA102.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.13
LogP ≤ 59.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-(4-chloro-2,5-dioctoxyphenyl)-4,4-dimethyl-3-oxopentanamide
CID 90941931
dodecyl 4-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-3-chlorobenzoate
CID 54024979
octyl 3-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-methoxybenzoate
CID 90819473
2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-octadecoxyphenyl)-4,4-dimethyl-3-oxopentanamide
CID 102021840
3-(1,2-benzothiazol-3-yl)-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-octadecoxyphenyl]-3-oxopropanamide
CID 91019869
N-(5-chloro-2-dodecoxyphenyl)-2-(5-ethyl-4-hydroxy-2-oxo-1,3-oxazol-3-yl)-4,4-dimethyl-3-oxopentanamide
CID 91360733
dodecyl 2-[(3-benzyl-5-hydroxy-4-methoxy-2-oxoimidazol-1-yl)-cyanomethyl]thieno[2,3-d][1,3]thiazole-5-carboxylate
CID 91504493
2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-oxo-3-phenylpropanamide
CID 91392588
hexadecyl 4-chloro-3-[[2-(2,3-dihydrobenzotriazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate
CID 22967892
N-(5-acetamido-2-butoxy-4-chlorophenyl)-2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-4,4-dimethyl-3-oxopentanamide
CID 59929614
(2R)-2-ethyl-N-(2,4,6-trichlorophenyl)hexanamide
CID 40563643
2-benzyl-4-butoxy-6,7-dichloro-1-oxoisoquinoline-3-carboxylic acid
CID 22176025

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4-dodecoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxo-N-(2,4,6-trichlorophenyl)pentanamide?
The IUPAC name of 2-(3-benzyl-4-dodecoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxo-N-(2,4,6-trichlorophenyl)pentanamide (CID 91242096) is 2-(3-benzyl-4-dodecoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxo-N-(2,4,6-trichlorophenyl)pentanamide.
What is the SMILES notation for 2-(3-benzyl-4-dodecoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxo-N-(2,4,6-trichlorophenyl)pentanamide?
The canonical SMILES for 2-(3-benzyl-4-dodecoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxo-N-(2,4,6-trichlorophenyl)pentanamide is CCCCCCCCCCCCOc1c(O)n(C(C(=O)Nc2c(Cl)cc(Cl)cc2Cl)C(=O)C(C)(C)C)c(=O)n1Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-4-dodecoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxo-N-(2,4,6-trichlorophenyl)pentanamide?
The InChIKey is MZXDHYDCRZVEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46Cl3N3O5/c1-5-6-7-8-9-10-11-12-13-17-20-46-33-32(44)41(34(45)40(33)23-24-18-15-14-16-19-24)29(30(42)35(2,3)4)31(43)39-28-26(37)21-25(36)22-27(28)38/h14-16,18-19,21-22,29,44H,5-13,17,20,23H2,1-4H3,(H,39,43).
What are the key properties of 2-(3-benzyl-4-dodecoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxo-N-(2,4,6-trichlorophenyl)pentanamide?
2-(3-benzyl-4-dodecoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxo-N-(2,4,6-trichlorophenyl)pentanamide has a molecular weight of 695.13 g/mol, XLogP of 9.46, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-4-dodecoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxo-N-(2,4,6-trichlorophenyl)pentanamide is sourced from PubChem (CID 91242096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).