(1R)-2-cyclohexyl-1-diethoxyphosphoryl-N-[(1R)-2-methoxy-1-phenylethyl]ethanamine

C21H36NO4P — CID 11090596

IUPAC(1R)-2-cyclohexyl-1-diethoxyphosphoryl-N-[(1R)-2-methoxy-1-phenylethyl]ethanamine
SMILESCCOP(=O)(OCC)[C@H](CC1CCCCC1)N[C@@H](COC)c1ccccc1
InChIInChI=1S/C21H36NO4P/c1-4-25-27(23,26-5-2)21(16-18-12-8-6-9-13-18)22-20(17-24-3)19-14-10-7-11-15-19/h7,10-11,14-15,18,20-22H,4-6,8-9,12-13,16-17H2,1-3H3/t20-,21+/m0/s1
InChIKeyOOWDKOLQLAPDHF-LEWJYISDSA-N
MW397.50 g/mol
LogP5.53
Rot. Bonds12

About (1R)-2-cyclohexyl-1-diethoxyphosphoryl-N-[(1R)-2-methoxy-1-phenylethyl]ethanamine

(1R)-2-cyclohexyl-1-diethoxyphosphoryl-N-[(1R)-2-methoxy-1-phenylethyl]ethanamine (PubChem CID 11090596) has the molecular formula C21H36NO4P and a molecular weight of 397.50 g/mol. Its IUPAC name is (1R)-2-cyclohexyl-1-diethoxyphosphoryl-N-[(1R)-2-methoxy-1-phenylethyl]ethanamine.

Molecular Properties

Compound Name(1R)-2-cyclohexyl-1-diethoxyphosphoryl-N-[(1R)-2-methoxy-1-phenylethyl]ethanamine
PubChem CID11090596
Molecular FormulaC21H36NO4P
Molecular Weight397.50 g/mol
Exact Mass397.24
IUPAC Name(1R)-2-cyclohexyl-1-diethoxyphosphoryl-N-[(1R)-2-methoxy-1-phenylethyl]ethanamine
SMILESCCOP(=O)(OCC)[C@H](CC1CCCCC1)N[C@@H](COC)c1ccccc1
InChIInChI=1S/C21H36NO4P/c1-4-25-27(23,26-5-2)21(16-18-12-8-6-9-13-18)22-20(17-24-3)19-14-10-7-11-15-19/h7,10-11,14-15,18,20-22H,4-6,8-9,12-13,16-17H2,1-3H3/t20-,21+/m0/s1
InChIKeyOOWDKOLQLAPDHF-LEWJYISDSA-N
XLogP5.53
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.50
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-cyclohexyl-1-diethoxyphosphoryl-N-[(1R)-2-methoxy-1-phenylethyl]ethanamine?
The IUPAC name of (1R)-2-cyclohexyl-1-diethoxyphosphoryl-N-[(1R)-2-methoxy-1-phenylethyl]ethanamine (CID 11090596) is (1R)-2-cyclohexyl-1-diethoxyphosphoryl-N-[(1R)-2-methoxy-1-phenylethyl]ethanamine.
What is the SMILES notation for (1R)-2-cyclohexyl-1-diethoxyphosphoryl-N-[(1R)-2-methoxy-1-phenylethyl]ethanamine?
The canonical SMILES for (1R)-2-cyclohexyl-1-diethoxyphosphoryl-N-[(1R)-2-methoxy-1-phenylethyl]ethanamine is CCOP(=O)(OCC)[C@H](CC1CCCCC1)N[C@@H](COC)c1ccccc1.
What is the InChIKey of (1R)-2-cyclohexyl-1-diethoxyphosphoryl-N-[(1R)-2-methoxy-1-phenylethyl]ethanamine?
The InChIKey is OOWDKOLQLAPDHF-LEWJYISDSA-N. The full InChI is InChI=1S/C21H36NO4P/c1-4-25-27(23,26-5-2)21(16-18-12-8-6-9-13-18)22-20(17-24-3)19-14-10-7-11-15-19/h7,10-11,14-15,18,20-22H,4-6,8-9,12-13,16-17H2,1-3H3/t20-,21+/m0/s1.
What are the key properties of (1R)-2-cyclohexyl-1-diethoxyphosphoryl-N-[(1R)-2-methoxy-1-phenylethyl]ethanamine?
(1R)-2-cyclohexyl-1-diethoxyphosphoryl-N-[(1R)-2-methoxy-1-phenylethyl]ethanamine has a molecular weight of 397.50 g/mol, XLogP of 5.53, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-cyclohexyl-1-diethoxyphosphoryl-N-[(1R)-2-methoxy-1-phenylethyl]ethanamine is sourced from PubChem (CID 11090596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).