4-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide

C20H23N4O6P — CID 134259005

IUPAC4-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(Oc2cc(COP(=O)(N3CC3)N3CC3)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H23N4O6P/c1-21(2)20(25)16-4-6-17(7-5-16)30-19-13-15(3-8-18(19)24(26)27)14-29-31(28,22-9-10-22)23-11-12-23/h3-8,13H,9-12,14H2,1-2H3
InChIKeyFVODZPYASMQYRW-UHFFFAOYSA-N
MW446.40 g/mol
LogP3.34
Rot. Bonds9

About 4-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide

4-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide (PubChem CID 134259005) has the molecular formula C20H23N4O6P and a molecular weight of 446.40 g/mol. Its IUPAC name is 4-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide
PubChem CID134259005
Molecular FormulaC20H23N4O6P
Molecular Weight446.40 g/mol
Exact Mass446.14
IUPAC Name4-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(Oc2cc(COP(=O)(N3CC3)N3CC3)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H23N4O6P/c1-21(2)20(25)16-4-6-17(7-5-16)30-19-13-15(3-8-18(19)24(26)27)14-29-31(28,22-9-10-22)23-11-12-23/h3-8,13H,9-12,14H2,1-2H3
InChIKeyFVODZPYASMQYRW-UHFFFAOYSA-N
XLogP3.34
TPSA105.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.40
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-2-(trifluoromethyl)pyridine
CID 166057372
1-[aziridin-1-yl-[[3-[3-fluoro-4-(4-methylphenyl)phenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine
CID 167627269
1-[aziridin-1-yl-[[3-[4-(2,4-dimethylphenyl)-3-fluorophenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine
CID 167627273
4-[[1-[bis(aziridin-1-yl)phosphoryloxy]-5-nitro-2,3-dihydro-1H-inden-4-yl]oxy]-N,N-dimethylbenzamide
CID 176899869
[3-[4-(dimethylcarbamoyl)phenoxy]-4-nitrophenyl]methylsulfanyl-(3-hydroxypropoxy)-oxophosphanium
CID 164842812
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
N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)sulfanylmethyl]phenoxy]benzamide
CID 164842806
[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-piperidin-1-ylmethanone
CID 165016592
[3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]phenyl]-(3-fluoroazetidin-1-yl)methanone
CID 163913000
3-[5-[(1S)-1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N-methyl-N-(trideuteriomethyl)benzamide
CID 167561633
1-[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-2-phenylpropan-1-one
CID 171449710
4-[5-(chloromethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4-difluorobenzenethiol;4-[5-[(2,4-difluorophenyl)sulfanylmethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide
CID 167642412

Frequently Asked Questions

What is the IUPAC name of 4-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide?
The IUPAC name of 4-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide (CID 134259005) is 4-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(Oc2cc(COP(=O)(N3CC3)N3CC3)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide?
The InChIKey is FVODZPYASMQYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N4O6P/c1-21(2)20(25)16-4-6-17(7-5-16)30-19-13-15(3-8-18(19)24(26)27)14-29-31(28,22-9-10-22)23-11-12-23/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 4-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide?
4-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide has a molecular weight of 446.40 g/mol, XLogP of 3.34, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 134259005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).