N,N-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-2-oxo-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinan-2-amine

C22H38Cl4N4O4P2 — CID 160866403

IUPACN,N-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-2-oxo-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinan-2-amine
SMILES[2H]C([2H])(Cl)C([2H])([2H])N(C([2H])([2H])C([2H])([2H])Cl)P1(=O)NCCCO1.[2H]C([2H])(Cl)C([2H])([2H])N(C([2H])([2H])C([2H])([2H])Cl)P1(=O)OCCCN1C(C)c1ccccc1
InChIInChI=1S/C15H23Cl2N2O2P.C7H15Cl2N2O2P/c1-14(15-6-3-2-4-7-15)19-10-5-13-21-22(19,20)18(11-8-16)12-9-17;8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h2-4,6-7,14H,5,8-13H2,1H3;1-7H2,(H,10,12)/i8D2,9D2,11D2,12D2;2D2,3D2,5D2,6D2
InChIKeySLECCLPITYGMIO-QOJICVNTSA-N
MW642.43 g/mol
LogP6.24
Rot. Bonds12

About N,N-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-2-oxo-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinan-2-amine

N,N-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-2-oxo-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinan-2-amine (PubChem CID 160866403) has the molecular formula C22H38Cl4N4O4P2 and a molecular weight of 642.43 g/mol. Its IUPAC name is N,N-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-2-oxo-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinan-2-amine.

Molecular Properties

Compound NameN,N-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-2-oxo-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinan-2-amine
PubChem CID160866403
Molecular FormulaC22H38Cl4N4O4P2
Molecular Weight642.43 g/mol
Exact Mass640.21
IUPAC NameN,N-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-2-oxo-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinan-2-amine
SMILES[2H]C([2H])(Cl)C([2H])([2H])N(C([2H])([2H])C([2H])([2H])Cl)P1(=O)NCCCO1.[2H]C([2H])(Cl)C([2H])([2H])N(C([2H])([2H])C([2H])([2H])Cl)P1(=O)OCCCN1C(C)c1ccccc1
InChIInChI=1S/C15H23Cl2N2O2P.C7H15Cl2N2O2P/c1-14(15-6-3-2-4-7-15)19-10-5-13-21-22(19,20)18(11-8-16)12-9-17;8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h2-4,6-7,14H,5,8-13H2,1H3;1-7H2,(H,10,12)/i8D2,9D2,11D2,12D2;2D2,3D2,5D2,6D2
InChIKeySLECCLPITYGMIO-QOJICVNTSA-N
XLogP6.24
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.43
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N,N-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-2-oxo-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-2-oxo-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinan-2-amine?
The IUPAC name of N,N-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-2-oxo-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinan-2-amine (CID 160866403) is N,N-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-2-oxo-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinan-2-amine.
What is the SMILES notation for N,N-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-2-oxo-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinan-2-amine?
The canonical SMILES for N,N-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-2-oxo-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinan-2-amine is [2H]C([2H])(Cl)C([2H])([2H])N(C([2H])([2H])C([2H])([2H])Cl)P1(=O)NCCCO1.[2H]C([2H])(Cl)C([2H])([2H])N(C([2H])([2H])C([2H])([2H])Cl)P1(=O)OCCCN1C(C)c1ccccc1.
What is the InChIKey of N,N-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-2-oxo-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinan-2-amine?
The InChIKey is SLECCLPITYGMIO-QOJICVNTSA-N. The full InChI is InChI=1S/C15H23Cl2N2O2P.C7H15Cl2N2O2P/c1-14(15-6-3-2-4-7-15)19-10-5-13-21-22(19,20)18(11-8-16)12-9-17;8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h2-4,6-7,14H,5,8-13H2,1H3;1-7H2,(H,10,12)/i8D2,9D2,11D2,12D2;2D2,3D2,5D2,6D2.
What are the key properties of N,N-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-2-oxo-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinan-2-amine?
N,N-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-2-oxo-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinan-2-amine has a molecular weight of 642.43 g/mol, XLogP of 6.24, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-2-oxo-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinan-2-amine is sourced from PubChem (CID 160866403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).