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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Related Compounds

1-(2-diethoxyphosphorylpropyl)-4-methoxybenzene
CID 102580264
(4-methoxyphenyl)methyl N-(1-diethoxyphosphorylethyl)carbamate
CID 131858581
benzyl 3-[1-diethoxyphosphorylethylcarbamoyl(nitroso)amino]propanoate
CID 170025059
2-[[2-[[2-(1-diethoxyphosphorylethylamino)-4-methylpentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoic acid
CID 19762272
N-[(2R,3S)-3-[[1-diethoxyphosphoryl-2-(4-methylphenyl)ethyl]amino]-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 71597514
1-[diethoxyphosphoryl(nitroso)methyl]-4-methoxybenzene
CID 90848416
1-(diethoxyphosphorylmethyl)-4-methoxybenzene
CID 4063826
1-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-3-(2-chloroethyl)-1-[(4-methoxyphenyl)methyl]-3-nitrosourea
CID 18602978
4-chloro-N-ethyl-N-[(4-methoxyphenyl)methyl]butanamide
CID 63307538
N-[bis(diethoxyphosphoryl)methyl]-4-methoxyaniline
CID 101468043
ethyl (2S)-2-diethoxyphosphoryl-2-(4-methoxyphenyl)acetate
CID 125466938
(2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-propanoylamino]propanamide
CID 100516413

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).