N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide

C21H22ClN3O4 — CID 16577145

IUPACN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide
SMILESCCn1c(=O)n(CC(=O)NCCc2cc(Cl)c3c(c2)OCCO3)c2ccccc21
InChIInChI=1S/C21H22ClN3O4/c1-2-24-16-5-3-4-6-17(16)25(21(24)27)13-19(26)23-8-7-14-11-15(22)20-18(12-14)28-9-10-29-20/h3-6,11-12H,2,7-10,13H2,1H3,(H,23,26)
InChIKeyVGBFBXWQAWLZRV-UHFFFAOYSA-N
MW415.88 g/mol
LogP2.61
Rot. Bonds6

About N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide

N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide (PubChem CID 16577145) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide
PubChem CID16577145
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC NameN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide
SMILESCCn1c(=O)n(CC(=O)NCCc2cc(Cl)c3c(c2)OCCO3)c2ccccc21
InChIInChI=1S/C21H22ClN3O4/c1-2-24-16-5-3-4-6-17(16)25(21(24)27)13-19(26)23-8-7-14-11-15(22)20-18(12-14)28-9-10-29-20/h3-6,11-12H,2,7-10,13H2,1H3,(H,23,26)
InChIKeyVGBFBXWQAWLZRV-UHFFFAOYSA-N
XLogP2.61
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(9-oxoacridin-10-yl)acetamide
CID 16622354
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(N-ethylanilino)acetamide
CID 55838690
2-(benzotriazol-1-yl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide
CID 51284087
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 25473960
N-[2-(4-aminophenyl)ethyl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide
CID 119548641
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 18126425
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide
CID 98318397
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylbutanamide
CID 55467050
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(methylamino)butanamide
CID 119697998
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(furan-2-yl)propanamide
CID 24630311
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide
CID 42926767
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide
CID 24655179

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide?
The IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide (CID 16577145) is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide.
What is the SMILES notation for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide?
The canonical SMILES for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide is CCn1c(=O)n(CC(=O)NCCc2cc(Cl)c3c(c2)OCCO3)c2ccccc21.
What is the InChIKey of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide?
The InChIKey is VGBFBXWQAWLZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c1-2-24-16-5-3-4-6-17(16)25(21(24)27)13-19(26)23-8-7-14-11-15(22)20-18(12-14)28-9-10-29-20/h3-6,11-12H,2,7-10,13H2,1H3,(H,23,26).
What are the key properties of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide?
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide has a molecular weight of 415.88 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide is sourced from PubChem (CID 16577145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).