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

C12H23ClN4O4 — CID 14944807

IUPAC1-(2-chloroethyl)-3-[5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea
SMILESCN(C)CC1(NC(=O)N(CCCl)N=O)COC(C)(C)OC1
InChIInChI=1S/C12H23ClN4O4/c1-11(2)20-8-12(9-21-11,7-16(3)4)14-10(18)17(15-19)6-5-13/h5-9H2,1-4H3,(H,14,18)
InChIKeyZAXUJTJVASMYDZ-UHFFFAOYSA-N
MW322.79 g/mol
LogP1.00
Rot. Bonds6

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

1-(2-chloroethyl)-3-[5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea (PubChem CID 14944807) has the molecular formula C12H23ClN4O4 and a molecular weight of 322.79 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea
PubChem CID14944807
Molecular FormulaC12H23ClN4O4
Molecular Weight322.79 g/mol
Exact Mass322.14
IUPAC Name1-(2-chloroethyl)-3-[5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea
SMILESCN(C)CC1(NC(=O)N(CCCl)N=O)COC(C)(C)OC1
InChIInChI=1S/C12H23ClN4O4/c1-11(2)20-8-12(9-21-11,7-16(3)4)14-10(18)17(15-19)6-5-13/h5-9H2,1-4H3,(H,14,18)
InChIKeyZAXUJTJVASMYDZ-UHFFFAOYSA-N
XLogP1.00
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-Chloroethyl)-3-[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea
CID 14944806
1-(2-Chloroethyl)-3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea
CID 14944804
1-(2-Chloroethyl)-3-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)-1-nitrosourea
CID 4220513
1-(2-Chloroethyl)-3-(2,2-dimethyl-1,3-dioxan-5-yl)-1-nitrosourea
CID 10106934
1-(2-Chloroethyl)-3-[5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]urea
CID 14944801
1-(2-Chloroethyl)-1-nitroso-3-(2,2,5-trimethyl-1,3-dioxan-5-yl)urea
CID 14944802
1-(2-Chloroethyl)-3-(2,2-dimethyl-5-propan-2-yl-1,3-dioxan-5-yl)-1-nitrosourea
CID 14944803

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea?
The IUPAC name of 1-(2-chloroethyl)-3-[5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea (CID 14944807) is 1-(2-chloroethyl)-3-[5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea?
The canonical SMILES for 1-(2-chloroethyl)-3-[5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea is CN(C)CC1(NC(=O)N(CCCl)N=O)COC(C)(C)OC1.
What is the InChIKey of 1-(2-chloroethyl)-3-[5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea?
The InChIKey is ZAXUJTJVASMYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClN4O4/c1-11(2)20-8-12(9-21-11,7-16(3)4)14-10(18)17(15-19)6-5-13/h5-9H2,1-4H3,(H,14,18).
What are the key properties of 1-(2-chloroethyl)-3-[5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea?
1-(2-chloroethyl)-3-[5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea has a molecular weight of 322.79 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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]-1-nitrosourea is sourced from PubChem (CID 14944807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).