N,N-dimethyl-4-[(1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-2-nitroethyl]aniline

C30H51N2O5P — CID 51447951

IUPACN,N-dimethyl-4-[(1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-2-nitroethyl]aniline
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@@H](C[N+](=O)[O-])c1ccc(N(C)C)cc1
InChIInChI=1S/C30H51N2O5P/c1-20(2)26-15-9-22(5)17-28(26)36-38(35,37-29-18-23(6)10-16-27(29)21(3)4)30(19-32(33)34)24-11-13-25(14-12-24)31(7)8/h11-14,20-23,26-30H,9-10,15-19H2,1-8H3/t22-,23-,26-,27+,28-,29-,30+,38?/m1/s1
InChIKeyVFILCUMPYXSAII-IUXNSEDMSA-N
MW550.72 g/mol
LogP8.22
Rot. Bonds11

About N,N-dimethyl-4-[(1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-2-nitroethyl]aniline

N,N-dimethyl-4-[(1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-2-nitroethyl]aniline (PubChem CID 51447951) has the molecular formula C30H51N2O5P and a molecular weight of 550.72 g/mol. Its IUPAC name is N,N-dimethyl-4-[(1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-2-nitroethyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-2-nitroethyl]aniline
PubChem CID51447951
Molecular FormulaC30H51N2O5P
Molecular Weight550.72 g/mol
Exact Mass550.35
IUPAC NameN,N-dimethyl-4-[(1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-2-nitroethyl]aniline
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@@H](C[N+](=O)[O-])c1ccc(N(C)C)cc1
InChIInChI=1S/C30H51N2O5P/c1-20(2)26-15-9-22(5)17-28(26)36-38(35,37-29-18-23(6)10-16-27(29)21(3)4)30(19-32(33)34)24-11-13-25(14-12-24)31(7)8/h11-14,20-23,26-30H,9-10,15-19H2,1-8H3/t22-,23-,26-,27+,28-,29-,30+,38?/m1/s1
InChIKeyVFILCUMPYXSAII-IUXNSEDMSA-N
XLogP8.22
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.72
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N,N-dimethyl-4-[(1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-2-nitroethyl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-2-nitroethyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-2-nitroethyl]aniline (CID 51447951) is N,N-dimethyl-4-[(1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-2-nitroethyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-2-nitroethyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-2-nitroethyl]aniline is CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@@H](C[N+](=O)[O-])c1ccc(N(C)C)cc1.
What is the InChIKey of N,N-dimethyl-4-[(1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-2-nitroethyl]aniline?
The InChIKey is VFILCUMPYXSAII-IUXNSEDMSA-N. The full InChI is InChI=1S/C30H51N2O5P/c1-20(2)26-15-9-22(5)17-28(26)36-38(35,37-29-18-23(6)10-16-27(29)21(3)4)30(19-32(33)34)24-11-13-25(14-12-24)31(7)8/h11-14,20-23,26-30H,9-10,15-19H2,1-8H3/t22-,23-,26-,27+,28-,29-,30+,38?/m1/s1.
What are the key properties of N,N-dimethyl-4-[(1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-2-nitroethyl]aniline?
N,N-dimethyl-4-[(1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-2-nitroethyl]aniline has a molecular weight of 550.72 g/mol, XLogP of 8.22, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(1R)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-2-nitroethyl]aniline is sourced from PubChem (CID 51447951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).