N-[[4-(dimethylamino)phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline

C27H26N3O5P — CID 3616918

IUPACN-[[4-(dimethylamino)phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline
SMILESCN(C)c1ccc(C(Nc2cccc([N+](=O)[O-])c2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C27H26N3O5P/c1-29(2)23-18-16-21(17-19-23)27(28-22-10-9-11-24(20-22)30(31)32)36(33,34-25-12-5-3-6-13-25)35-26-14-7-4-8-15-26/h3-20,27-28H,1-2H3
InChIKeyPSFILSMFIGPJHI-UHFFFAOYSA-N
MW503.50 g/mol
LogP7.12
Rot. Bonds10

About N-[[4-(dimethylamino)phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline

N-[[4-(dimethylamino)phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline (PubChem CID 3616918) has the molecular formula C27H26N3O5P and a molecular weight of 503.50 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline
PubChem CID3616918
Molecular FormulaC27H26N3O5P
Molecular Weight503.50 g/mol
Exact Mass503.16
IUPAC NameN-[[4-(dimethylamino)phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline
SMILESCN(C)c1ccc(C(Nc2cccc([N+](=O)[O-])c2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C27H26N3O5P/c1-29(2)23-18-16-21(17-19-23)27(28-22-10-9-11-24(20-22)30(31)32)36(33,34-25-12-5-3-6-13-25)35-26-14-7-4-8-15-26/h3-20,27-28H,1-2H3
InChIKeyPSFILSMFIGPJHI-UHFFFAOYSA-N
XLogP7.12
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.50
LogP ≤ 57.12
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-[(R)-[4-[bis(2-chloroethyl)amino]phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline
CID 98536281
N-[[4-(dimethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-3-nitroaniline
CID 4218366
N-[(S)-dimethoxyphosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline
CID 2236226
N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-3-nitroaniline
CID 21210975
N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline
CID 2878486
4-[diethoxyphosphoryl-(4-nitroanilino)methyl]-N,N-dimethylaniline
CID 21210794
4-[anilino-di(propan-2-yloxy)phosphorylmethyl]-N,N-dimethylaniline
CID 3450279
N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]-2-methyl-4-nitroaniline
CID 21210793
3-chloro-N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]aniline
CID 21210791
4-[(R)-anilino-[[4-(dimethylamino)phenyl]-methoxyphosphoryl]methyl]-N,N-dimethylaniline
CID 11863272
N-[diethoxyphosphoryl-(2-fluorophenyl)methyl]-3-nitroaniline
CID 21210822
1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-[diphenoxyphosphoryl-(3-nitrophenyl)methyl]urea
CID 4137472

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline?
The IUPAC name of N-[[4-(dimethylamino)phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline (CID 3616918) is N-[[4-(dimethylamino)phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline is CN(C)c1ccc(C(Nc2cccc([N+](=O)[O-])c2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline?
The InChIKey is PSFILSMFIGPJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N3O5P/c1-29(2)23-18-16-21(17-19-23)27(28-22-10-9-11-24(20-22)30(31)32)36(33,34-25-12-5-3-6-13-25)35-26-14-7-4-8-15-26/h3-20,27-28H,1-2H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline?
N-[[4-(dimethylamino)phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline has a molecular weight of 503.50 g/mol, XLogP of 7.12, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline is sourced from PubChem (CID 3616918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).