1-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylurea

C12H17N3O3 — CID 43551276

IUPAC1-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1cc2c(cc1N)OCCO2
InChIInChI=1S/C12H17N3O3/c1-7(2)14-12(16)15-9-6-11-10(5-8(9)13)17-3-4-18-11/h5-7H,3-4,13H2,1-2H3,(H2,14,15,16)
InChIKeyFGSHFSOCRQUUNF-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.57
Rot. Bonds2

About 1-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylurea

1-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylurea (PubChem CID 43551276) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylurea
PubChem CID43551276
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name1-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1cc2c(cc1N)OCCO2
InChIInChI=1S/C12H17N3O3/c1-7(2)14-12(16)15-9-6-11-10(5-8(9)13)17-3-4-18-11/h5-7H,3-4,13H2,1-2H3,(H2,14,15,16)
InChIKeyFGSHFSOCRQUUNF-UHFFFAOYSA-N
XLogP1.57
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanamide
CID 43548167
2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-propan-2-ylacetamide
CID 43567840
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanamide
CID 43548135
N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentanamide
CID 43549090
methyl N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamate
CID 43551379
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptanecarboxamide
CID 62585586
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpiperidine-1-carboxamide
CID 79158051
1-(2-amino-5-methylphenyl)-3-propan-2-ylurea
CID 112557564
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)oxolane-2-carboxamide
CID 43548175
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxybenzamide
CID 43548158
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pentan-2-ylurea
CID 47132810
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)octanamide
CID 43548138

Frequently Asked Questions

What is the IUPAC name of 1-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylurea?
The IUPAC name of 1-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylurea (CID 43551276) is 1-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylurea.
What is the SMILES notation for 1-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylurea?
The canonical SMILES for 1-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylurea is CC(C)NC(=O)Nc1cc2c(cc1N)OCCO2.
What is the InChIKey of 1-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylurea?
The InChIKey is FGSHFSOCRQUUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-7(2)14-12(16)15-9-6-11-10(5-8(9)13)17-3-4-18-11/h5-7H,3-4,13H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylurea?
1-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylurea has a molecular weight of 251.29 g/mol, XLogP of 1.57, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylurea is sourced from PubChem (CID 43551276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).