N'-(4-bromophenyl)-1-dimorpholin-4-ylphosphoryl-N-(4-nitroanilino)methanimidamide

C21H26BrN6O5P — CID 3857893

IUPACN'-(4-bromophenyl)-1-dimorpholin-4-ylphosphoryl-N-(4-nitroanilino)methanimidamide
SMILESO=[N+]([O-])c1ccc(NN/C(=N\c2ccc(Br)cc2)P(=O)(N2CCOCC2)N2CCOCC2)cc1
InChIInChI=1S/C21H26BrN6O5P/c22-17-1-3-18(4-2-17)23-21(25-24-19-5-7-20(8-6-19)28(29)30)34(31,26-9-13-32-14-10-26)27-11-15-33-16-12-27/h1-8,24H,9-16H2,(H,23,25)
InChIKeyLXPNQOXLHHFABO-UHFFFAOYSA-N
MW553.35 g/mol
LogP3.82
Rot. Bonds7

About N'-(4-bromophenyl)-1-dimorpholin-4-ylphosphoryl-N-(4-nitroanilino)methanimidamide

N'-(4-bromophenyl)-1-dimorpholin-4-ylphosphoryl-N-(4-nitroanilino)methanimidamide (PubChem CID 3857893) has the molecular formula C21H26BrN6O5P and a molecular weight of 553.35 g/mol. Its IUPAC name is N'-(4-bromophenyl)-1-dimorpholin-4-ylphosphoryl-N-(4-nitroanilino)methanimidamide.

Molecular Properties

Compound NameN'-(4-bromophenyl)-1-dimorpholin-4-ylphosphoryl-N-(4-nitroanilino)methanimidamide
PubChem CID3857893
Molecular FormulaC21H26BrN6O5P
Molecular Weight553.35 g/mol
Exact Mass552.09
IUPAC NameN'-(4-bromophenyl)-1-dimorpholin-4-ylphosphoryl-N-(4-nitroanilino)methanimidamide
SMILESO=[N+]([O-])c1ccc(NN/C(=N\c2ccc(Br)cc2)P(=O)(N2CCOCC2)N2CCOCC2)cc1
InChIInChI=1S/C21H26BrN6O5P/c22-17-1-3-18(4-2-17)23-21(25-24-19-5-7-20(8-6-19)28(29)30)34(31,26-9-13-32-14-10-26)27-11-15-33-16-12-27/h1-8,24H,9-16H2,(H,23,25)
InChIKeyLXPNQOXLHHFABO-UHFFFAOYSA-N
XLogP3.82
TPSA121.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.35
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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'-(4-bromophenyl)-1-dimorpholin-4-ylphosphoryl-N-(4-nitroanilino)methanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-cyanophenyl)-N'-(4-nitrophenyl)morpholine-4-carboximidamide
CID 135556242
4-[[6-dimorpholin-4-ylphosphoryl-1,4-bis(4-nitrophenyl)-1,2,4,5-tetrazin-3-yl]-morpholin-4-ylphosphoryl]morpholine
CID 5064491
N'-(4-bromophenyl)-1-nitroformohydrazide
CID 17088509
N-iodo-4-[(4-nitrophenyl)diazenyl]aniline
CID 145350386
[4-[dimorpholin-4-yl-(4-nitrophenyl)imino-λ5-phosphanyl]-1-methylpyrrol-2-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane
CID 5113611
1-bromo-4-nitrobenzene;ethane
CID 91498714
ethane;methanol;4-(4-nitrophenyl)morpholine
CID 177318557
6-bromo-2-morpholin-4-yl-N-(4-nitrophenyl)quinazolin-4-amine
CID 12620527
2-[2-(4-nitrophenyl)hydrazinyl]-2-oxoacetic acid
CID 117061946
4-morpholin-4-ylsulfonyl-N-(4-nitrophenyl)benzamide
CID 4282639
N-[(4-morpholin-4-ylphenyl)methylideneamino]-4-nitroaniline
CID 4061939
4-[dimorpholin-4-yl-(4-nitrophenyl)imino-λ5-phosphanyl]-N-methyl-N-phenylaniline
CID 15438483

Frequently Asked Questions

What is the IUPAC name of N'-(4-bromophenyl)-1-dimorpholin-4-ylphosphoryl-N-(4-nitroanilino)methanimidamide?
The IUPAC name of N'-(4-bromophenyl)-1-dimorpholin-4-ylphosphoryl-N-(4-nitroanilino)methanimidamide (CID 3857893) is N'-(4-bromophenyl)-1-dimorpholin-4-ylphosphoryl-N-(4-nitroanilino)methanimidamide.
What is the SMILES notation for N'-(4-bromophenyl)-1-dimorpholin-4-ylphosphoryl-N-(4-nitroanilino)methanimidamide?
The canonical SMILES for N'-(4-bromophenyl)-1-dimorpholin-4-ylphosphoryl-N-(4-nitroanilino)methanimidamide is O=[N+]([O-])c1ccc(NN/C(=N\c2ccc(Br)cc2)P(=O)(N2CCOCC2)N2CCOCC2)cc1.
What is the InChIKey of N'-(4-bromophenyl)-1-dimorpholin-4-ylphosphoryl-N-(4-nitroanilino)methanimidamide?
The InChIKey is LXPNQOXLHHFABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN6O5P/c22-17-1-3-18(4-2-17)23-21(25-24-19-5-7-20(8-6-19)28(29)30)34(31,26-9-13-32-14-10-26)27-11-15-33-16-12-27/h1-8,24H,9-16H2,(H,23,25).
What are the key properties of N'-(4-bromophenyl)-1-dimorpholin-4-ylphosphoryl-N-(4-nitroanilino)methanimidamide?
N'-(4-bromophenyl)-1-dimorpholin-4-ylphosphoryl-N-(4-nitroanilino)methanimidamide has a molecular weight of 553.35 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromophenyl)-1-dimorpholin-4-ylphosphoryl-N-(4-nitroanilino)methanimidamide is sourced from PubChem (CID 3857893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).