1-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]oxy]-1,3,3-triethylurea

C14H29Cl2N4O4P — CID 3067549

IUPAC1-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]oxy]-1,3,3-triethylurea
SMILESCCN(CC)C(=O)N(CC)OC1CCOP(=O)(N(CCCl)CCCl)N1
InChIInChI=1S/C14H29Cl2N4O4P/c1-4-18(5-2)14(21)20(6-3)24-13-7-12-23-25(22,17-13)19(10-8-15)11-9-16/h13H,4-12H2,1-3H3,(H,17,22)
InChIKeyCAOWMACJQJMVRK-UHFFFAOYSA-N
MW419.29 g/mol
LogP2.93
Rot. Bonds10

About 1-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]oxy]-1,3,3-triethylurea

1-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]oxy]-1,3,3-triethylurea (PubChem CID 3067549) has the molecular formula C14H29Cl2N4O4P and a molecular weight of 419.29 g/mol. Its IUPAC name is 1-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]oxy]-1,3,3-triethylurea.

Molecular Properties

Compound Name1-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]oxy]-1,3,3-triethylurea
PubChem CID3067549
Molecular FormulaC14H29Cl2N4O4P
Molecular Weight419.29 g/mol
Exact Mass418.13
IUPAC Name1-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]oxy]-1,3,3-triethylurea
SMILESCCN(CC)C(=O)N(CC)OC1CCOP(=O)(N(CCCl)CCCl)N1
InChIInChI=1S/C14H29Cl2N4O4P/c1-4-18(5-2)14(21)20(6-3)24-13-7-12-23-25(22,17-13)19(10-8-15)11-9-16/h13H,4-12H2,1-3H3,(H,17,22)
InChIKeyCAOWMACJQJMVRK-UHFFFAOYSA-N
XLogP2.93
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.29
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]oxy]-1,3,3-triethylurea?
The IUPAC name of 1-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]oxy]-1,3,3-triethylurea (CID 3067549) is 1-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]oxy]-1,3,3-triethylurea.
What is the SMILES notation for 1-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]oxy]-1,3,3-triethylurea?
The canonical SMILES for 1-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]oxy]-1,3,3-triethylurea is CCN(CC)C(=O)N(CC)OC1CCOP(=O)(N(CCCl)CCCl)N1.
What is the InChIKey of 1-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]oxy]-1,3,3-triethylurea?
The InChIKey is CAOWMACJQJMVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29Cl2N4O4P/c1-4-18(5-2)14(21)20(6-3)24-13-7-12-23-25(22,17-13)19(10-8-15)11-9-16/h13H,4-12H2,1-3H3,(H,17,22).
What are the key properties of 1-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]oxy]-1,3,3-triethylurea?
1-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]oxy]-1,3,3-triethylurea has a molecular weight of 419.29 g/mol, XLogP of 2.93, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]oxy]-1,3,3-triethylurea is sourced from PubChem (CID 3067549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).