1-(2-chloroethyl)-3-(2,2-dimethyl-5-propan-2-yl-1,3-dioxan-5-yl)urea

C12H23ClN2O3 — CID 14944799

IUPAC1-(2-chloroethyl)-3-(2,2-dimethyl-5-propan-2-yl-1,3-dioxan-5-yl)urea
SMILESCC(C)C1(NC(=O)NCCCl)COC(C)(C)OC1
InChIInChI=1S/C12H23ClN2O3/c1-9(2)12(15-10(16)14-6-5-13)7-17-11(3,4)18-8-12/h9H,5-8H2,1-4H3,(H2,14,15,16)
InChIKeyYNBQLGGSMXUITI-UHFFFAOYSA-N
MW278.78 g/mol
LogP1.70
Rot. Bonds4

About 1-(2-chloroethyl)-3-(2,2-dimethyl-5-propan-2-yl-1,3-dioxan-5-yl)urea

1-(2-chloroethyl)-3-(2,2-dimethyl-5-propan-2-yl-1,3-dioxan-5-yl)urea (PubChem CID 14944799) has the molecular formula C12H23ClN2O3 and a molecular weight of 278.78 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-(2,2-dimethyl-5-propan-2-yl-1,3-dioxan-5-yl)urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-(2,2-dimethyl-5-propan-2-yl-1,3-dioxan-5-yl)urea
PubChem CID14944799
Molecular FormulaC12H23ClN2O3
Molecular Weight278.78 g/mol
Exact Mass278.14
IUPAC Name1-(2-chloroethyl)-3-(2,2-dimethyl-5-propan-2-yl-1,3-dioxan-5-yl)urea
SMILESCC(C)C1(NC(=O)NCCCl)COC(C)(C)OC1
InChIInChI=1S/C12H23ClN2O3/c1-9(2)12(15-10(16)14-6-5-13)7-17-11(3,4)18-8-12/h9H,5-8H2,1-4H3,(H2,14,15,16)
InChIKeyYNBQLGGSMXUITI-UHFFFAOYSA-N
XLogP1.70
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-(2,2-dimethyl-5-propan-2-yl-1,3-dioxan-5-yl)urea?
The IUPAC name of 1-(2-chloroethyl)-3-(2,2-dimethyl-5-propan-2-yl-1,3-dioxan-5-yl)urea (CID 14944799) is 1-(2-chloroethyl)-3-(2,2-dimethyl-5-propan-2-yl-1,3-dioxan-5-yl)urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-(2,2-dimethyl-5-propan-2-yl-1,3-dioxan-5-yl)urea?
The canonical SMILES for 1-(2-chloroethyl)-3-(2,2-dimethyl-5-propan-2-yl-1,3-dioxan-5-yl)urea is CC(C)C1(NC(=O)NCCCl)COC(C)(C)OC1.
What is the InChIKey of 1-(2-chloroethyl)-3-(2,2-dimethyl-5-propan-2-yl-1,3-dioxan-5-yl)urea?
The InChIKey is YNBQLGGSMXUITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClN2O3/c1-9(2)12(15-10(16)14-6-5-13)7-17-11(3,4)18-8-12/h9H,5-8H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-(2-chloroethyl)-3-(2,2-dimethyl-5-propan-2-yl-1,3-dioxan-5-yl)urea?
1-(2-chloroethyl)-3-(2,2-dimethyl-5-propan-2-yl-1,3-dioxan-5-yl)urea has a molecular weight of 278.78 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-(2,2-dimethyl-5-propan-2-yl-1,3-dioxan-5-yl)urea is sourced from PubChem (CID 14944799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).