N-[di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-3-nitroaniline

C20H27N2O6P — CID 3628480

IUPACN-[di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-3-nitroaniline
SMILESCOc1ccc(C(Nc2cccc([N+](=O)[O-])c2)P(=O)(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C20H27N2O6P/c1-14(2)27-29(25,28-15(3)4)20(16-9-11-19(26-5)12-10-16)21-17-7-6-8-18(13-17)22(23)24/h6-15,20-21H,1-5H3
InChIKeyPPCSRPJKXARTHQ-UHFFFAOYSA-N
MW422.42 g/mol
LogP5.76
Rot. Bonds10

About N-[di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-3-nitroaniline

N-[di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-3-nitroaniline (PubChem CID 3628480) has the molecular formula C20H27N2O6P and a molecular weight of 422.42 g/mol. Its IUPAC name is N-[di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-3-nitroaniline.

Molecular Properties

Compound NameN-[di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-3-nitroaniline
PubChem CID3628480
Molecular FormulaC20H27N2O6P
Molecular Weight422.42 g/mol
Exact Mass422.16
IUPAC NameN-[di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-3-nitroaniline
SMILESCOc1ccc(C(Nc2cccc([N+](=O)[O-])c2)P(=O)(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C20H27N2O6P/c1-14(2)27-29(25,28-15(3)4)20(16-9-11-19(26-5)12-10-16)21-17-7-6-8-18(13-17)22(23)24/h6-15,20-21H,1-5H3
InChIKeyPPCSRPJKXARTHQ-UHFFFAOYSA-N
XLogP5.76
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.42
LogP ≤ 55.76
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-(4-methoxybenzyl)-2-nitroaniline
CID 2920606
1-[2-(4-Methoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
CID 2981704
Diphenyl [(4-methoxyphenyl)(phenylamino)methyl]phosphonate
CID 3572958
Diethyl ((4-methoxyphenyl)((3-nitrophenyl)amino)methyl)phosphonate
CID 3721487
N-[(4-methoxyphenyl)methyl]-2-methyl-4-nitroaniline
CID 2850102
N-[(4-ethoxyphenyl)(2-oxido-1,3,2-dioxaphosphinan-2-yl)methyl]-4-methylaniline
CID 2827088
2-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
CID 870877
N-[(4-ethoxyphenyl)(4-methyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)methyl]-4-methylaniline
CID 2827090
N-[(5,5-Dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-YL)(4-ethoxyphenyl)methyl]-4-methylaniline
CID 3345894
N-[dimethoxyphosphoryl-(4-methoxyphenyl)methyl]aniline
CID 3558398
N-(4-Methoxybenzyl)-3-nitroaniline
CID 2987203
N'-(4-methoxybenzyl)-N,N-dimethylbenzene-1,3-diamine
CID 783792

Frequently Asked Questions

What is the IUPAC name of N-[di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-3-nitroaniline?
The IUPAC name of N-[di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-3-nitroaniline (CID 3628480) is N-[di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-3-nitroaniline.
What is the SMILES notation for N-[di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-3-nitroaniline?
The canonical SMILES for N-[di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-3-nitroaniline is COc1ccc(C(Nc2cccc([N+](=O)[O-])c2)P(=O)(OC(C)C)OC(C)C)cc1.
What is the InChIKey of N-[di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-3-nitroaniline?
The InChIKey is PPCSRPJKXARTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N2O6P/c1-14(2)27-29(25,28-15(3)4)20(16-9-11-19(26-5)12-10-16)21-17-7-6-8-18(13-17)22(23)24/h6-15,20-21H,1-5H3.
What are the key properties of N-[di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-3-nitroaniline?
N-[di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-3-nitroaniline has a molecular weight of 422.42 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-3-nitroaniline is sourced from PubChem (CID 3628480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).