N-[2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide

C21H23FN4O3 — CID 33328550

IUPACN-[2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide
SMILESCCn1c(=O)n(CC(=O)NCCNC(=O)c2ccc(C)c(F)c2)c2ccccc21
InChIInChI=1S/C21H23FN4O3/c1-3-25-17-6-4-5-7-18(17)26(21(25)29)13-19(27)23-10-11-24-20(28)15-9-8-14(2)16(22)12-15/h4-9,12H,3,10-11,13H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyFYSXBFUKBTVSGJ-UHFFFAOYSA-N
MW398.44 g/mol
LogP1.82
Rot. Bonds7

About N-[2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide

N-[2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide (PubChem CID 33328550) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is N-[2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide
PubChem CID33328550
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC NameN-[2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide
SMILESCCn1c(=O)n(CC(=O)NCCNC(=O)c2ccc(C)c(F)c2)c2ccccc21
InChIInChI=1S/C21H23FN4O3/c1-3-25-17-6-4-5-7-18(17)26(21(25)29)13-19(27)23-10-11-24-20(28)15-9-8-14(2)16(22)12-15/h4-9,12H,3,10-11,13H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyFYSXBFUKBTVSGJ-UHFFFAOYSA-N
XLogP1.82
TPSA85.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 18121427
N-[2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 30863662
2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(3-phenoxypropyl)acetamide
CID 18121552
N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 55548401
3-fluoro-N-[2-[(2-methoxyacetyl)amino]ethyl]-4-methylbenzamide
CID 35350643
2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 18121535
3-fluoro-N-[2-[(3-fluorobenzoyl)amino]ethyl]-4-methylbenzamide
CID 33319896
N-[2-(4-aminophenyl)ethyl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide
CID 119548641
3-fluoro-4-methyl-N-[2-(3-phenoxypropanoylamino)ethyl]benzamide
CID 35350696
3-fluoro-N-[2-(3-methoxypropanoylamino)ethyl]-4-methylbenzamide
CID 51108496
2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(3-fluorophenyl)acetamide
CID 24564807
4-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-N-methylbenzamide
CID 24609226

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
The IUPAC name of N-[2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide (CID 33328550) is N-[2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-[2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide is CCn1c(=O)n(CC(=O)NCCNC(=O)c2ccc(C)c(F)c2)c2ccccc21.
What is the InChIKey of N-[2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
The InChIKey is FYSXBFUKBTVSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-3-25-17-6-4-5-7-18(17)26(21(25)29)13-19(27)23-10-11-24-20(28)15-9-8-14(2)16(22)12-15/h4-9,12H,3,10-11,13H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of N-[2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
N-[2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide has a molecular weight of 398.44 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 33328550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).