5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-imino-1-propylimidazolidin-2-one

C14H16ClN3O3 — CID 138389112

IUPAC5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-imino-1-propylimidazolidin-2-one
SMILES[H]/N=C1\NC(=O)N(CCC)C1c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C14H16ClN3O3/c1-2-3-18-11(13(16)17-14(18)19)8-6-9(15)12-10(7-8)20-4-5-21-12/h6-7,11H,2-5H2,1H3,(H2,16,17,19)
InChIKeyMVYNYYCYXJJBKF-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.56
Rot. Bonds3

About 5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-imino-1-propylimidazolidin-2-one

5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-imino-1-propylimidazolidin-2-one (PubChem CID 138389112) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is 5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-imino-1-propylimidazolidin-2-one.

Molecular Properties

Compound Name5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-imino-1-propylimidazolidin-2-one
PubChem CID138389112
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-imino-1-propylimidazolidin-2-one
SMILES[H]/N=C1\NC(=O)N(CCC)C1c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C14H16ClN3O3/c1-2-3-18-11(13(16)17-14(18)19)8-6-9(15)12-10(7-8)20-4-5-21-12/h6-7,11H,2-5H2,1H3,(H2,16,17,19)
InChIKeyMVYNYYCYXJJBKF-UHFFFAOYSA-N
XLogP2.56
TPSA74.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-imino-1-methylimidazolidin-2-one
CID 138389083
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-4-iminoimidazolidin-2-one
CID 138390221
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-imino-1-methylimidazolidin-2-one
CID 138388244
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methyl-2,3-dihydroquinazolin-4-one
CID 167905920
5-amino-4-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-propyl-4H-imidazol-2-one
CID 79960816
5-(3,5-dichlorophenyl)-4-imino-1-methylimidazolidin-2-one
CID 138388440
N-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]propan-1-amine
CID 62708356
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-propylimidazolidine-2,4-dione
CID 51323249
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4,4-dimethyl-1,3-thiazolidine
CID 66230381
1-ethyl-4-imino-5-(4-propan-2-ylphenyl)imidazolidin-2-one
CID 138389096
5-(3,4-dihydroxyphenyl)-1-ethyl-4-iminoimidazolidin-2-one
CID 138389362
4-imino-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)imidazolidin-2-one
CID 138390235

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-imino-1-propylimidazolidin-2-one?
The IUPAC name of 5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-imino-1-propylimidazolidin-2-one (CID 138389112) is 5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-imino-1-propylimidazolidin-2-one.
What is the SMILES notation for 5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-imino-1-propylimidazolidin-2-one?
The canonical SMILES for 5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-imino-1-propylimidazolidin-2-one is [H]/N=C1\NC(=O)N(CCC)C1c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-imino-1-propylimidazolidin-2-one?
The InChIKey is MVYNYYCYXJJBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-2-3-18-11(13(16)17-14(18)19)8-6-9(15)12-10(7-8)20-4-5-21-12/h6-7,11H,2-5H2,1H3,(H2,16,17,19).
What are the key properties of 5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-imino-1-propylimidazolidin-2-one?
5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-imino-1-propylimidazolidin-2-one has a molecular weight of 309.75 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-imino-1-propylimidazolidin-2-one is sourced from PubChem (CID 138389112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).