1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea

C14H25ClN4O3 — CID 140900618

IUPAC1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea
SMILESCC1CC(Cl)NC(NC(=O)NC2CCC3OCCOC3C2)N1
InChIInChI=1S/C14H25ClN4O3/c1-8-6-12(15)18-13(16-8)19-14(20)17-9-2-3-10-11(7-9)22-5-4-21-10/h8-13,16,18H,2-7H2,1H3,(H2,17,19,20)
InChIKeyVAGJTFQARWBJAN-UHFFFAOYSA-N
MW332.83 g/mol
LogP0.44
Rot. Bonds2

About 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea (PubChem CID 140900618) has the molecular formula C14H25ClN4O3 and a molecular weight of 332.83 g/mol. Its IUPAC name is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea.

Molecular Properties

Compound Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea
PubChem CID140900618
Molecular FormulaC14H25ClN4O3
Molecular Weight332.83 g/mol
Exact Mass332.16
IUPAC Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea
SMILESCC1CC(Cl)NC(NC(=O)NC2CCC3OCCOC3C2)N1
InChIInChI=1S/C14H25ClN4O3/c1-8-6-12(15)18-13(16-8)19-14(20)17-9-2-3-10-11(7-9)22-5-4-21-10/h8-13,16,18H,2-7H2,1H3,(H2,17,19,20)
InChIKeyVAGJTFQARWBJAN-UHFFFAOYSA-N
XLogP0.44
TPSA83.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea?
The IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea (CID 140900618) is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea.
What is the SMILES notation for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea?
The canonical SMILES for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea is CC1CC(Cl)NC(NC(=O)NC2CCC3OCCOC3C2)N1.
What is the InChIKey of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea?
The InChIKey is VAGJTFQARWBJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25ClN4O3/c1-8-6-12(15)18-13(16-8)19-14(20)17-9-2-3-10-11(7-9)22-5-4-21-10/h8-13,16,18H,2-7H2,1H3,(H2,17,19,20).
What are the key properties of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea?
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea has a molecular weight of 332.83 g/mol, XLogP of 0.44, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea is sourced from PubChem (CID 140900618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).