2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-(4-chloro-2,5-dioctoxyphenyl)-4,4-dimethyl-3-oxopentanamide

C41H60ClN3O7 — CID 90941931

IUPAC2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-(4-chloro-2,5-dioctoxyphenyl)-4,4-dimethyl-3-oxopentanamide
SMILESCCCCCCCCOc1cc(NC(=O)C(C(=O)C(C)(C)C)n2c(O)c(OCC)n(Cc3ccccc3)c2=O)c(OCCCCCCCC)cc1Cl
InChIInChI=1S/C41H60ClN3O7/c1-7-10-12-14-16-21-25-51-33-28-32(34(27-31(33)42)52-26-22-17-15-13-11-8-2)43-37(47)35(36(46)41(4,5)6)45-38(48)39(50-9-3)44(40(45)49)29-30-23-19-18-20-24-30/h18-20,23-24,27-28,35,48H,7-17,21-22,25-26,29H2,1-6H3,(H,43,47)
InChIKeyNHHNQGUNQHOJHG-UHFFFAOYSA-N
MW742.40 g/mol
LogP9.73
Rot. Bonds24

About 2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-(4-chloro-2,5-dioctoxyphenyl)-4,4-dimethyl-3-oxopentanamide

2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-(4-chloro-2,5-dioctoxyphenyl)-4,4-dimethyl-3-oxopentanamide (PubChem CID 90941931) has the molecular formula C41H60ClN3O7 and a molecular weight of 742.40 g/mol. Its IUPAC name is 2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-(4-chloro-2,5-dioctoxyphenyl)-4,4-dimethyl-3-oxopentanamide.

Molecular Properties

Compound Name2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-(4-chloro-2,5-dioctoxyphenyl)-4,4-dimethyl-3-oxopentanamide
PubChem CID90941931
Molecular FormulaC41H60ClN3O7
Molecular Weight742.40 g/mol
Exact Mass741.41
IUPAC Name2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-(4-chloro-2,5-dioctoxyphenyl)-4,4-dimethyl-3-oxopentanamide
SMILESCCCCCCCCOc1cc(NC(=O)C(C(=O)C(C)(C)C)n2c(O)c(OCC)n(Cc3ccccc3)c2=O)c(OCCCCCCCC)cc1Cl
InChIInChI=1S/C41H60ClN3O7/c1-7-10-12-14-16-21-25-51-33-28-32(34(27-31(33)42)52-26-22-17-15-13-11-8-2)43-37(47)35(36(46)41(4,5)6)45-38(48)39(50-9-3)44(40(45)49)29-30-23-19-18-20-24-30/h18-20,23-24,27-28,35,48H,7-17,21-22,25-26,29H2,1-6H3,(H,43,47)
InChIKeyNHHNQGUNQHOJHG-UHFFFAOYSA-N
XLogP9.73
TPSA121.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.40
LogP ≤ 59.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

dodecyl 4-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-3-chlorobenzoate
CID 54024979
2-(3-benzyl-4-dodecoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxo-N-(2,4,6-trichlorophenyl)pentanamide
CID 91242096
octyl 3-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-methoxybenzoate
CID 90819473
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
2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-octadecoxyphenyl)-4,4-dimethyl-3-oxopentanamide
CID 102021840
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-(5-acetamido-2-butoxy-4-chlorophenyl)-2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-4,4-dimethyl-3-oxopentanamide
CID 59929614
4-[[3-benzo[e][1,2]benzoxazol-1-yl-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-oxopropanoyl]amino]-3-chloro-N-octylbenzamide
CID 90722092
2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-oxo-3-phenylpropanamide
CID 91392588
N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxyphenyl]hexadecanamide
CID 100954934
hexadecyl 4-chloro-3-[[2-(2,3-dihydrobenzotriazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate
CID 22967892
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-(4-chloro-2,5-dioctoxyphenyl)-4,4-dimethyl-3-oxopentanamide?
The IUPAC name of 2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-(4-chloro-2,5-dioctoxyphenyl)-4,4-dimethyl-3-oxopentanamide (CID 90941931) is 2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-(4-chloro-2,5-dioctoxyphenyl)-4,4-dimethyl-3-oxopentanamide.
What is the SMILES notation for 2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-(4-chloro-2,5-dioctoxyphenyl)-4,4-dimethyl-3-oxopentanamide?
The canonical SMILES for 2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-(4-chloro-2,5-dioctoxyphenyl)-4,4-dimethyl-3-oxopentanamide is CCCCCCCCOc1cc(NC(=O)C(C(=O)C(C)(C)C)n2c(O)c(OCC)n(Cc3ccccc3)c2=O)c(OCCCCCCCC)cc1Cl.
What is the InChIKey of 2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-(4-chloro-2,5-dioctoxyphenyl)-4,4-dimethyl-3-oxopentanamide?
The InChIKey is NHHNQGUNQHOJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60ClN3O7/c1-7-10-12-14-16-21-25-51-33-28-32(34(27-31(33)42)52-26-22-17-15-13-11-8-2)43-37(47)35(36(46)41(4,5)6)45-38(48)39(50-9-3)44(40(45)49)29-30-23-19-18-20-24-30/h18-20,23-24,27-28,35,48H,7-17,21-22,25-26,29H2,1-6H3,(H,43,47).
What are the key properties of 2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-(4-chloro-2,5-dioctoxyphenyl)-4,4-dimethyl-3-oxopentanamide?
2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-(4-chloro-2,5-dioctoxyphenyl)-4,4-dimethyl-3-oxopentanamide has a molecular weight of 742.40 g/mol, XLogP of 9.73, 24 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-(4-chloro-2,5-dioctoxyphenyl)-4,4-dimethyl-3-oxopentanamide is sourced from PubChem (CID 90941931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).