1-(2-chloroethyl)-3-(1-diethoxyphosphorylbutyl)-1-nitrosourea

C11H23ClN3O5P — CID 57119236

IUPAC1-(2-chloroethyl)-3-(1-diethoxyphosphorylbutyl)-1-nitrosourea
SMILESCCCC(NC(=O)N(CCCl)N=O)P(=O)(OCC)OCC
InChIInChI=1S/C11H23ClN3O5P/c1-4-7-10(21(18,19-5-2)20-6-3)13-11(16)15(14-17)9-8-12/h10H,4-9H2,1-3H3,(H,13,16)
InChIKeySCXHALASQDHCFS-UHFFFAOYSA-N
MW343.75 g/mol
LogP3.31
Rot. Bonds11

About 1-(2-chloroethyl)-3-(1-diethoxyphosphorylbutyl)-1-nitrosourea

1-(2-chloroethyl)-3-(1-diethoxyphosphorylbutyl)-1-nitrosourea (PubChem CID 57119236) has the molecular formula C11H23ClN3O5P and a molecular weight of 343.75 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-(1-diethoxyphosphorylbutyl)-1-nitrosourea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-(1-diethoxyphosphorylbutyl)-1-nitrosourea
PubChem CID57119236
Molecular FormulaC11H23ClN3O5P
Molecular Weight343.75 g/mol
Exact Mass343.11
IUPAC Name1-(2-chloroethyl)-3-(1-diethoxyphosphorylbutyl)-1-nitrosourea
SMILESCCCC(NC(=O)N(CCCl)N=O)P(=O)(OCC)OCC
InChIInChI=1S/C11H23ClN3O5P/c1-4-7-10(21(18,19-5-2)20-6-3)13-11(16)15(14-17)9-8-12/h10H,4-9H2,1-3H3,(H,13,16)
InChIKeySCXHALASQDHCFS-UHFFFAOYSA-N
XLogP3.31
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.75
LogP ≤ 53.31
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloroethyl)-3-[1-diethoxyphosphoryl-2-(4-methoxyphenyl)ethyl]-1-nitrosourea
CID 13343439
3-(2-chloroethyl)-1-(1-diethoxyphosphorylbutyl)-1-nitrosourea
CID 54365635
N-(2-chloroethyl)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-methylpentanamide
CID 13361543
1-(2-chloroethyl)-3-[[(2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-1-nitrosourea
CID 22808139
1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]-1-nitrosourea
CID 22808148
1-(2-chloroethyl)-3-[2-(dipropylsulfamoyl)ethyl]-1-nitrosourea
CID 3021905
methyl 2-[[bis(2-chloroethyl)amino-ethoxyphosphoryl]amino]-3-methylbutanoate
CID 10044227
1-(2-chloroethyl)-1-nitroso-3-(3-triethylsilylpropyl)urea
CID 71334036
ethyl (2R)-2-diethoxyphosphorylpentanoate
CID 6992997
N-[(E)-butylideneamino]-1-dipropoxyphosphorylbutan-1-amine
CID 15273496
N-(1-diethoxyphosphorylethyl)-2-methylpropanamide
CID 118391289
ethyl 2-(1-dimethoxyphosphorylbutylcarbamoylamino)acetate
CID 174312194

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-(1-diethoxyphosphorylbutyl)-1-nitrosourea?
The IUPAC name of 1-(2-chloroethyl)-3-(1-diethoxyphosphorylbutyl)-1-nitrosourea (CID 57119236) is 1-(2-chloroethyl)-3-(1-diethoxyphosphorylbutyl)-1-nitrosourea.
What is the SMILES notation for 1-(2-chloroethyl)-3-(1-diethoxyphosphorylbutyl)-1-nitrosourea?
The canonical SMILES for 1-(2-chloroethyl)-3-(1-diethoxyphosphorylbutyl)-1-nitrosourea is CCCC(NC(=O)N(CCCl)N=O)P(=O)(OCC)OCC.
What is the InChIKey of 1-(2-chloroethyl)-3-(1-diethoxyphosphorylbutyl)-1-nitrosourea?
The InChIKey is SCXHALASQDHCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23ClN3O5P/c1-4-7-10(21(18,19-5-2)20-6-3)13-11(16)15(14-17)9-8-12/h10H,4-9H2,1-3H3,(H,13,16).
What are the key properties of 1-(2-chloroethyl)-3-(1-diethoxyphosphorylbutyl)-1-nitrosourea?
1-(2-chloroethyl)-3-(1-diethoxyphosphorylbutyl)-1-nitrosourea has a molecular weight of 343.75 g/mol, XLogP of 3.31, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-(1-diethoxyphosphorylbutyl)-1-nitrosourea is sourced from PubChem (CID 57119236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).