N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-(4-nitroimidazol-1-yl)acetamide

C18H20N4O5 — CID 25474083

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-(4-nitroimidazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])c1)NC1(c2ccc3c(c2)OCCO3)CCCC1
InChIInChI=1S/C18H20N4O5/c23-17(11-21-10-16(19-12-21)22(24)25)20-18(5-1-2-6-18)13-3-4-14-15(9-13)27-8-7-26-14/h3-4,9-10,12H,1-2,5-8,11H2,(H,20,23)
InChIKeyYDQDXYLKWOWFTO-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.15
Rot. Bonds5

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-(4-nitroimidazol-1-yl)acetamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-(4-nitroimidazol-1-yl)acetamide (PubChem CID 25474083) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-(4-nitroimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-(4-nitroimidazol-1-yl)acetamide
PubChem CID25474083
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-(4-nitroimidazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])c1)NC1(c2ccc3c(c2)OCCO3)CCCC1
InChIInChI=1S/C18H20N4O5/c23-17(11-21-10-16(19-12-21)22(24)25)20-18(5-1-2-6-18)13-3-4-14-15(9-13)27-8-7-26-14/h3-4,9-10,12H,1-2,5-8,11H2,(H,20,23)
InChIKeyYDQDXYLKWOWFTO-UHFFFAOYSA-N
XLogP2.15
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-(4-nitroimidazol-1-yl)acetamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-(4-nitroimidazol-1-yl)acetamide (CID 25474083) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-(4-nitroimidazol-1-yl)acetamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-(4-nitroimidazol-1-yl)acetamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-(4-nitroimidazol-1-yl)acetamide is O=C(Cn1cnc([N+](=O)[O-])c1)NC1(c2ccc3c(c2)OCCO3)CCCC1.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-(4-nitroimidazol-1-yl)acetamide?
The InChIKey is YDQDXYLKWOWFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5/c23-17(11-21-10-16(19-12-21)22(24)25)20-18(5-1-2-6-18)13-3-4-14-15(9-13)27-8-7-26-14/h3-4,9-10,12H,1-2,5-8,11H2,(H,20,23).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-(4-nitroimidazol-1-yl)acetamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-(4-nitroimidazol-1-yl)acetamide has a molecular weight of 372.38 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-(4-nitroimidazol-1-yl)acetamide is sourced from PubChem (CID 25474083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).