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

C11H23ClN3O5P — CID 54365635

IUPAC3-(2-chloroethyl)-1-(1-diethoxyphosphorylbutyl)-1-nitrosourea
SMILESCCCC(N(N=O)C(=O)NCCCl)P(=O)(OCC)OCC
InChIInChI=1S/C11H23ClN3O5P/c1-4-7-10(21(18,19-5-2)20-6-3)15(14-17)11(16)13-9-8-12/h10H,4-9H2,1-3H3,(H,13,16)
InChIKeyUPOPJWZBMFDEPB-UHFFFAOYSA-N
MW343.75 g/mol
LogP3.31
Rot. Bonds11

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

3-(2-chloroethyl)-1-(1-diethoxyphosphorylbutyl)-1-nitrosourea (PubChem CID 54365635) has the molecular formula C11H23ClN3O5P and a molecular weight of 343.75 g/mol. Its IUPAC name is 3-(2-chloroethyl)-1-(1-diethoxyphosphorylbutyl)-1-nitrosourea.

Molecular Properties

Compound Name3-(2-chloroethyl)-1-(1-diethoxyphosphorylbutyl)-1-nitrosourea
PubChem CID54365635
Molecular FormulaC11H23ClN3O5P
Molecular Weight343.75 g/mol
Exact Mass343.11
IUPAC Name3-(2-chloroethyl)-1-(1-diethoxyphosphorylbutyl)-1-nitrosourea
SMILESCCCC(N(N=O)C(=O)NCCCl)P(=O)(OCC)OCC
InChIInChI=1S/C11H23ClN3O5P/c1-4-7-10(21(18,19-5-2)20-6-3)15(14-17)11(16)13-9-8-12/h10H,4-9H2,1-3H3,(H,13,16)
InChIKeyUPOPJWZBMFDEPB-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-diethoxyphosphorylbutyl)-1-nitrosourea
CID 57119236
ethyl N-(1-diethoxyphosphorylbutyl)-N-methylcarbamodithioate
CID 44890358
ethyl (2R)-2-diethoxyphosphorylpentanoate
CID 6992997
3-(2-chloroethyl)-1-[3-[2-chloroethylcarbamoyl(nitroso)amino]propyl]-1-nitrosourea
CID 3049243
1-(1-chloroethyl)-1-nitroso-3-(2-sulfanylethyl)urea
CID 88655222
N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide
CID 2305152
2-chloro-N-diethoxyphosphorylethanamine
CID 11127656
1-chloro-1-diethoxyphosphorylbutan-2-one
CID 13428109
N-butyl-3,3-bis(diethoxyphosphoryl)propanamide
CID 19689044
N-(2-chloroethyl)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-methylpentanamide
CID 13361543
1-diethoxyphosphorylbutyl propanoate
CID 71393420
1-(2-chloroethyl)-3-[1-diethoxyphosphoryl-2-(4-methoxyphenyl)ethyl]-1-nitrosourea
CID 13343439

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-1-(1-diethoxyphosphorylbutyl)-1-nitrosourea?
The IUPAC name of 3-(2-chloroethyl)-1-(1-diethoxyphosphorylbutyl)-1-nitrosourea (CID 54365635) is 3-(2-chloroethyl)-1-(1-diethoxyphosphorylbutyl)-1-nitrosourea.
What is the SMILES notation for 3-(2-chloroethyl)-1-(1-diethoxyphosphorylbutyl)-1-nitrosourea?
The canonical SMILES for 3-(2-chloroethyl)-1-(1-diethoxyphosphorylbutyl)-1-nitrosourea is CCCC(N(N=O)C(=O)NCCCl)P(=O)(OCC)OCC.
What is the InChIKey of 3-(2-chloroethyl)-1-(1-diethoxyphosphorylbutyl)-1-nitrosourea?
The InChIKey is UPOPJWZBMFDEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23ClN3O5P/c1-4-7-10(21(18,19-5-2)20-6-3)15(14-17)11(16)13-9-8-12/h10H,4-9H2,1-3H3,(H,13,16).
What are the key properties of 3-(2-chloroethyl)-1-(1-diethoxyphosphorylbutyl)-1-nitrosourea?
3-(2-chloroethyl)-1-(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 3-(2-chloroethyl)-1-(1-diethoxyphosphorylbutyl)-1-nitrosourea is sourced from PubChem (CID 54365635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).