1-(2-chloroethyl)-3-[1-diethoxyphosphoryl-2-(4-methoxyphenyl)ethyl]-1-nitrosourea

C16H25ClN3O6P — CID 13343439

IUPAC1-(2-chloroethyl)-3-[1-diethoxyphosphoryl-2-(4-methoxyphenyl)ethyl]-1-nitrosourea
SMILESCCOP(=O)(OCC)C(Cc1ccc(OC)cc1)NC(=O)N(CCCl)N=O
InChIInChI=1S/C16H25ClN3O6P/c1-4-25-27(23,26-5-2)15(18-16(21)20(19-22)11-10-17)12-13-6-8-14(24-3)9-7-13/h6-9,15H,4-5,10-12H2,1-3H3,(H,18,21)
InChIKeyKLLACFSFINZMGT-UHFFFAOYSA-N
MW421.82 g/mol
LogP3.76
Rot. Bonds12

About 1-(2-chloroethyl)-3-[1-diethoxyphosphoryl-2-(4-methoxyphenyl)ethyl]-1-nitrosourea

1-(2-chloroethyl)-3-[1-diethoxyphosphoryl-2-(4-methoxyphenyl)ethyl]-1-nitrosourea (PubChem CID 13343439) has the molecular formula C16H25ClN3O6P and a molecular weight of 421.82 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[1-diethoxyphosphoryl-2-(4-methoxyphenyl)ethyl]-1-nitrosourea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[1-diethoxyphosphoryl-2-(4-methoxyphenyl)ethyl]-1-nitrosourea
PubChem CID13343439
Molecular FormulaC16H25ClN3O6P
Molecular Weight421.82 g/mol
Exact Mass421.12
IUPAC Name1-(2-chloroethyl)-3-[1-diethoxyphosphoryl-2-(4-methoxyphenyl)ethyl]-1-nitrosourea
SMILESCCOP(=O)(OCC)C(Cc1ccc(OC)cc1)NC(=O)N(CCCl)N=O
InChIInChI=1S/C16H25ClN3O6P/c1-4-25-27(23,26-5-2)15(18-16(21)20(19-22)11-10-17)12-13-6-8-14(24-3)9-7-13/h6-9,15H,4-5,10-12H2,1-3H3,(H,18,21)
InChIKeyKLLACFSFINZMGT-UHFFFAOYSA-N
XLogP3.76
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.82
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[1-diethoxyphosphoryl-2-(4-methoxyphenyl)ethyl]-1-nitrosourea?
The IUPAC name of 1-(2-chloroethyl)-3-[1-diethoxyphosphoryl-2-(4-methoxyphenyl)ethyl]-1-nitrosourea (CID 13343439) is 1-(2-chloroethyl)-3-[1-diethoxyphosphoryl-2-(4-methoxyphenyl)ethyl]-1-nitrosourea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[1-diethoxyphosphoryl-2-(4-methoxyphenyl)ethyl]-1-nitrosourea?
The canonical SMILES for 1-(2-chloroethyl)-3-[1-diethoxyphosphoryl-2-(4-methoxyphenyl)ethyl]-1-nitrosourea is CCOP(=O)(OCC)C(Cc1ccc(OC)cc1)NC(=O)N(CCCl)N=O.
What is the InChIKey of 1-(2-chloroethyl)-3-[1-diethoxyphosphoryl-2-(4-methoxyphenyl)ethyl]-1-nitrosourea?
The InChIKey is KLLACFSFINZMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN3O6P/c1-4-25-27(23,26-5-2)15(18-16(21)20(19-22)11-10-17)12-13-6-8-14(24-3)9-7-13/h6-9,15H,4-5,10-12H2,1-3H3,(H,18,21).
What are the key properties of 1-(2-chloroethyl)-3-[1-diethoxyphosphoryl-2-(4-methoxyphenyl)ethyl]-1-nitrosourea?
1-(2-chloroethyl)-3-[1-diethoxyphosphoryl-2-(4-methoxyphenyl)ethyl]-1-nitrosourea has a molecular weight of 421.82 g/mol, XLogP of 3.76, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[1-diethoxyphosphoryl-2-(4-methoxyphenyl)ethyl]-1-nitrosourea is sourced from PubChem (CID 13343439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).