1-(2-chloroethyl)-3-[5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]urea

C12H24ClN3O3 — CID 14944801

IUPAC1-(2-chloroethyl)-3-[5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]urea
SMILESCN(C)CC1(NC(=O)NCCCl)COC(C)(C)OC1
InChIInChI=1S/C12H24ClN3O3/c1-11(2)18-8-12(9-19-11,7-16(3)4)15-10(17)14-6-5-13/h5-9H2,1-4H3,(H2,14,15,17)
InChIKeyWOOYRFMXWXYTFD-UHFFFAOYSA-N
MW293.80 g/mol
LogP0.61
Rot. Bonds5

About 1-(2-chloroethyl)-3-[5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]urea

1-(2-chloroethyl)-3-[5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]urea (PubChem CID 14944801) has the molecular formula C12H24ClN3O3 and a molecular weight of 293.80 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]urea
PubChem CID14944801
Molecular FormulaC12H24ClN3O3
Molecular Weight293.80 g/mol
Exact Mass293.15
IUPAC Name1-(2-chloroethyl)-3-[5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]urea
SMILESCN(C)CC1(NC(=O)NCCCl)COC(C)(C)OC1
InChIInChI=1S/C12H24ClN3O3/c1-11(2)18-8-12(9-19-11,7-16(3)4)15-10(17)14-6-5-13/h5-9H2,1-4H3,(H2,14,15,17)
InChIKeyWOOYRFMXWXYTFD-UHFFFAOYSA-N
XLogP0.61
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]urea?
The IUPAC name of 1-(2-chloroethyl)-3-[5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]urea (CID 14944801) is 1-(2-chloroethyl)-3-[5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]urea?
The canonical SMILES for 1-(2-chloroethyl)-3-[5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]urea is CN(C)CC1(NC(=O)NCCCl)COC(C)(C)OC1.
What is the InChIKey of 1-(2-chloroethyl)-3-[5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]urea?
The InChIKey is WOOYRFMXWXYTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24ClN3O3/c1-11(2)18-8-12(9-19-11,7-16(3)4)15-10(17)14-6-5-13/h5-9H2,1-4H3,(H2,14,15,17).
What are the key properties of 1-(2-chloroethyl)-3-[5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]urea?
1-(2-chloroethyl)-3-[5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]urea has a molecular weight of 293.80 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]urea is sourced from PubChem (CID 14944801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).