N-[diethoxyphosphoryl-(4-piperidin-1-ylphenyl)methyl]-4-nitroaniline

C22H30N3O5P — CID 53492936

IUPACN-[diethoxyphosphoryl-(4-piperidin-1-ylphenyl)methyl]-4-nitroaniline
SMILESCCOP(=O)(OCC)C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C22H30N3O5P/c1-3-29-31(28,30-4-2)22(23-19-10-14-21(15-11-19)25(26)27)18-8-12-20(13-9-18)24-16-6-5-7-17-24/h8-15,22-23H,3-7,16-17H2,1-2H3
InChIKeyJMLKDTHCYRQNAA-UHFFFAOYSA-N
MW447.47 g/mol
LogP5.96
Rot. Bonds10

About N-[diethoxyphosphoryl-(4-piperidin-1-ylphenyl)methyl]-4-nitroaniline

N-[diethoxyphosphoryl-(4-piperidin-1-ylphenyl)methyl]-4-nitroaniline (PubChem CID 53492936) has the molecular formula C22H30N3O5P and a molecular weight of 447.47 g/mol. Its IUPAC name is N-[diethoxyphosphoryl-(4-piperidin-1-ylphenyl)methyl]-4-nitroaniline.

Molecular Properties

Compound NameN-[diethoxyphosphoryl-(4-piperidin-1-ylphenyl)methyl]-4-nitroaniline
PubChem CID53492936
Molecular FormulaC22H30N3O5P
Molecular Weight447.47 g/mol
Exact Mass447.19
IUPAC NameN-[diethoxyphosphoryl-(4-piperidin-1-ylphenyl)methyl]-4-nitroaniline
SMILESCCOP(=O)(OCC)C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C22H30N3O5P/c1-3-29-31(28,30-4-2)22(23-19-10-14-21(15-11-19)25(26)27)18-8-12-20(13-9-18)24-16-6-5-7-17-24/h8-15,22-23H,3-7,16-17H2,1-2H3
InChIKeyJMLKDTHCYRQNAA-UHFFFAOYSA-N
XLogP5.96
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.47
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(S)-diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline
CID 7083751
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline
CID 102432813
N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline
CID 102356738
4-[diethoxyphosphoryl-(4-nitroanilino)methyl]-N,N-dimethylaniline
CID 21210794
[4-[(R)-diethoxyphosphoryl-(4-nitroanilino)methyl]phenyl]boronic acid
CID 139062430
N-[(R)-dipropoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline
CID 40783189
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-methoxyaniline
CID 71740411
1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene
CID 87339294
1-[4-(4-nitrophenyl)phenyl]piperidine
CID 22899688
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine
CID 3875715
N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]-2-methyl-4-nitroaniline
CID 21210793
N-[(S)-dipropoxyphosphoryl(1H-indol-3-yl)methyl]-4-nitroaniline
CID 92651230

Frequently Asked Questions

What is the IUPAC name of N-[diethoxyphosphoryl-(4-piperidin-1-ylphenyl)methyl]-4-nitroaniline?
The IUPAC name of N-[diethoxyphosphoryl-(4-piperidin-1-ylphenyl)methyl]-4-nitroaniline (CID 53492936) is N-[diethoxyphosphoryl-(4-piperidin-1-ylphenyl)methyl]-4-nitroaniline.
What is the SMILES notation for N-[diethoxyphosphoryl-(4-piperidin-1-ylphenyl)methyl]-4-nitroaniline?
The canonical SMILES for N-[diethoxyphosphoryl-(4-piperidin-1-ylphenyl)methyl]-4-nitroaniline is CCOP(=O)(OCC)C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of N-[diethoxyphosphoryl-(4-piperidin-1-ylphenyl)methyl]-4-nitroaniline?
The InChIKey is JMLKDTHCYRQNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N3O5P/c1-3-29-31(28,30-4-2)22(23-19-10-14-21(15-11-19)25(26)27)18-8-12-20(13-9-18)24-16-6-5-7-17-24/h8-15,22-23H,3-7,16-17H2,1-2H3.
What are the key properties of N-[diethoxyphosphoryl-(4-piperidin-1-ylphenyl)methyl]-4-nitroaniline?
N-[diethoxyphosphoryl-(4-piperidin-1-ylphenyl)methyl]-4-nitroaniline has a molecular weight of 447.47 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diethoxyphosphoryl-(4-piperidin-1-ylphenyl)methyl]-4-nitroaniline is sourced from PubChem (CID 53492936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).