N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]phenoxy]benzamide;4-[5-(hydroxymethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide

C35H38N5O12P — CID 167531869

IUPACN,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]phenoxy]benzamide;4-[5-(hydroxymethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(Oc2cc(CO)ccc2[N+](=O)[O-])cc1.CN(C)C(=O)c1ccc(Oc2cc(COP3(=O)NCCCO3)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H22N3O7P.C16H16N2O5/c1-21(2)19(23)15-5-7-16(8-6-15)29-18-12-14(4-9-17(18)22(24)25)13-28-30(26)20-10-3-11-27-30;1-17(2)16(20)12-4-6-13(7-5-12)23-15-9-11(10-19)3-8-14(15)18(21)22/h4-9,12H,3,10-11,13H2,1-2H3,(H,20,26);3-9,19H,10H2,1-2H3
InChIKeyABRFTKRGBWDUFN-UHFFFAOYSA-N
MW751.69 g/mol
LogP6.30
Rot. Bonds12

About N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]phenoxy]benzamide;4-[5-(hydroxymethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide

N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]phenoxy]benzamide;4-[5-(hydroxymethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide (PubChem CID 167531869) has the molecular formula C35H38N5O12P and a molecular weight of 751.69 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]phenoxy]benzamide;4-[5-(hydroxymethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]phenoxy]benzamide;4-[5-(hydroxymethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide
PubChem CID167531869
Molecular FormulaC35H38N5O12P
Molecular Weight751.69 g/mol
Exact Mass751.23
IUPAC NameN,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]phenoxy]benzamide;4-[5-(hydroxymethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(Oc2cc(CO)ccc2[N+](=O)[O-])cc1.CN(C)C(=O)c1ccc(Oc2cc(COP3(=O)NCCCO3)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H22N3O7P.C16H16N2O5/c1-21(2)19(23)15-5-7-16(8-6-15)29-18-12-14(4-9-17(18)22(24)25)13-28-30(26)20-10-3-11-27-30;1-17(2)16(20)12-4-6-13(7-5-12)23-15-9-11(10-19)3-8-14(15)18(21)22/h4-9,12H,3,10-11,13H2,1-2H3,(H,20,26);3-9,19H,10H2,1-2H3
InChIKeyABRFTKRGBWDUFN-UHFFFAOYSA-N
XLogP6.30
TPSA213.15 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.69
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}

Analyze N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]phenoxy]benzamide;4-[5-(hydroxymethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]phenoxy]benzamide;4-[5-(hydroxymethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide?
The IUPAC name of N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]phenoxy]benzamide;4-[5-(hydroxymethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide (CID 167531869) is N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]phenoxy]benzamide;4-[5-(hydroxymethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide.
What is the SMILES notation for N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]phenoxy]benzamide;4-[5-(hydroxymethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide?
The canonical SMILES for N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]phenoxy]benzamide;4-[5-(hydroxymethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(Oc2cc(CO)ccc2[N+](=O)[O-])cc1.CN(C)C(=O)c1ccc(Oc2cc(COP3(=O)NCCCO3)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]phenoxy]benzamide;4-[5-(hydroxymethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide?
The InChIKey is ABRFTKRGBWDUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N3O7P.C16H16N2O5/c1-21(2)19(23)15-5-7-16(8-6-15)29-18-12-14(4-9-17(18)22(24)25)13-28-30(26)20-10-3-11-27-30;1-17(2)16(20)12-4-6-13(7-5-12)23-15-9-11(10-19)3-8-14(15)18(21)22/h4-9,12H,3,10-11,13H2,1-2H3,(H,20,26);3-9,19H,10H2,1-2H3.
What are the key properties of N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]phenoxy]benzamide;4-[5-(hydroxymethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide?
N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]phenoxy]benzamide;4-[5-(hydroxymethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide has a molecular weight of 751.69 g/mol, XLogP of 6.30, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]phenoxy]benzamide;4-[5-(hydroxymethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 167531869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).