2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]acetamide

C26H30N4O4 — CID 45175369

IUPAC2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]acetamide
SMILESCOCCCN1C(=O)CC(CC(=O)NC(C)c2nc3ccc(C)cc3[nH]2)(c2ccccc2)C1=O
InChIInChI=1S/C26H30N4O4/c1-17-10-11-20-21(14-17)29-24(28-20)18(2)27-22(31)15-26(19-8-5-4-6-9-19)16-23(32)30(25(26)33)12-7-13-34-3/h4-6,8-11,14,18H,7,12-13,15-16H2,1-3H3,(H,27,31)(H,28,29)
InChIKeyITBRMMRYDRJMHA-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.17
Rot. Bonds9

About 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]acetamide

2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]acetamide (PubChem CID 45175369) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]acetamide
PubChem CID45175369
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]acetamide
SMILESCOCCCN1C(=O)CC(CC(=O)NC(C)c2nc3ccc(C)cc3[nH]2)(c2ccccc2)C1=O
InChIInChI=1S/C26H30N4O4/c1-17-10-11-20-21(14-17)29-24(28-20)18(2)27-22(31)15-26(19-8-5-4-6-9-19)16-23(32)30(25(26)33)12-7-13-34-3/h4-6,8-11,14,18H,7,12-13,15-16H2,1-3H3,(H,27,31)(H,28,29)
InChIKeyITBRMMRYDRJMHA-UHFFFAOYSA-N
XLogP3.17
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)propyl]acetamide
CID 42170193
2-[(3R)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(1R)-1-(6-methyl-1H-benzimidazol-2-yl)propyl]acetamide
CID 42170194
2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(1-thiophen-3-ylpropan-2-yl)acetamide
CID 45178335
2-[(3S)-1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[[(2S)-spiro[2.5]octan-2-yl]methyl]acetamide
CID 125167895
2-fluoro-N-[(1R)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]benzamide
CID 1474151
N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-2-[(3S)-1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 42479262
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-methoxyacetamide
CID 3237629
4,4,4-trifluoro-N-[(1R)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]butanamide
CID 124749354
2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]acetamide
CID 45206761
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(2-chloro-5-methylphenoxy)acetamide
CID 18116309
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(2-methoxy-4-methylphenoxy)acetamide
CID 73419906
N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-5-(phenoxymethyl)-1,2-oxazole-3-carboxamide
CID 42096612

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]acetamide?
The IUPAC name of 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]acetamide (CID 45175369) is 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]acetamide?
The canonical SMILES for 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]acetamide is COCCCN1C(=O)CC(CC(=O)NC(C)c2nc3ccc(C)cc3[nH]2)(c2ccccc2)C1=O.
What is the InChIKey of 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]acetamide?
The InChIKey is ITBRMMRYDRJMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-17-10-11-20-21(14-17)29-24(28-20)18(2)27-22(31)15-26(19-8-5-4-6-9-19)16-23(32)30(25(26)33)12-7-13-34-3/h4-6,8-11,14,18H,7,12-13,15-16H2,1-3H3,(H,27,31)(H,28,29).
What are the key properties of 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]acetamide?
2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]acetamide has a molecular weight of 462.55 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]acetamide is sourced from PubChem (CID 45175369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).