3-[5-(1-dicyclopropylphosphoryloxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide

C23H27N2O6P — CID 171449721

IUPAC3-[5-(1-dicyclopropylphosphoryloxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide
SMILESCC(OP(=O)(C1CC1)C1CC1)c1ccc([N+](=O)[O-])c(Oc2cccc(C(=O)N(C)C)c2)c1
InChIInChI=1S/C23H27N2O6P/c1-15(31-32(29,19-8-9-19)20-10-11-20)16-7-12-21(25(27)28)22(14-16)30-18-6-4-5-17(13-18)23(26)24(2)3/h4-7,12-15,19-20H,8-11H2,1-3H3
InChIKeyKMXPGMLUSASSSC-UHFFFAOYSA-N
MW458.45 g/mol
LogP5.77
Rot. Bonds9

About 3-[5-(1-dicyclopropylphosphoryloxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide

3-[5-(1-dicyclopropylphosphoryloxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide (PubChem CID 171449721) has the molecular formula C23H27N2O6P and a molecular weight of 458.45 g/mol. Its IUPAC name is 3-[5-(1-dicyclopropylphosphoryloxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[5-(1-dicyclopropylphosphoryloxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide
PubChem CID171449721
Molecular FormulaC23H27N2O6P
Molecular Weight458.45 g/mol
Exact Mass458.16
IUPAC Name3-[5-(1-dicyclopropylphosphoryloxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide
SMILESCC(OP(=O)(C1CC1)C1CC1)c1ccc([N+](=O)[O-])c(Oc2cccc(C(=O)N(C)C)c2)c1
InChIInChI=1S/C23H27N2O6P/c1-15(31-32(29,19-8-9-19)20-10-11-20)16-7-12-21(25(27)28)22(14-16)30-18-6-4-5-17(13-18)23(26)24(2)3/h4-7,12-15,19-20H,8-11H2,1-3H3
InChIKeyKMXPGMLUSASSSC-UHFFFAOYSA-N
XLogP5.77
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.45
LogP ≤ 55.77
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'}

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Related Compounds

3-[5-[(1S)-1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N-methyl-N-(trideuteriomethyl)benzamide
CID 167561633
N,N-dimethyl-3-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide;3-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4,6-trifluorophenol
CID 167602244
4-[5-[1-[bis(methylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide
CID 167664974
1-[aziridin-1-yl-[1-(4-nitro-3-phenoxyphenyl)ethoxy]phosphoryl]aziridine
CID 134258940
3-[[(4R)-4-[bis(aziridin-1-yl)phosphoryloxy]-7-nitro-3,4-dihydro-2H-chromen-6-yl]oxy]-N,N-dimethylbenzamide
CID 163652644
1-[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-2-phenylpropan-1-one
CID 171449710
N,N-dimethyl-4-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide
CID 164842793
3-(5-acetyl-2-nitrophenoxy)-N,N-dimethylbenzamide;3-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;3-[5-[1-bis(2-bromoethylamino)phosphoryloxyethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;3-fluoro-4-nitrobenzoic acid;1-(3-fluoro-4-nitrophenyl)ethanone;3-hydroxy-N,N-dimethylbenzamide;3-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;oxosilver;silver
CID 165083234
[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 164965197
3-[2-(hydroxyamino)-5-[(1S)-1-hydroxyethyl]phenoxy]-N,N-dimethylbenzamide
CID 126961330
[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-piperidin-1-ylmethanone
CID 165016592
3-[4-amino-6-(5-cyano-2-nitrophenoxy)-5-nitropyrimidin-2-yl]oxy-N,N-dimethylbenzamide
CID 22102534

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-dicyclopropylphosphoryloxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide?
The IUPAC name of 3-[5-(1-dicyclopropylphosphoryloxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide (CID 171449721) is 3-[5-(1-dicyclopropylphosphoryloxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[5-(1-dicyclopropylphosphoryloxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[5-(1-dicyclopropylphosphoryloxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide is CC(OP(=O)(C1CC1)C1CC1)c1ccc([N+](=O)[O-])c(Oc2cccc(C(=O)N(C)C)c2)c1.
What is the InChIKey of 3-[5-(1-dicyclopropylphosphoryloxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide?
The InChIKey is KMXPGMLUSASSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N2O6P/c1-15(31-32(29,19-8-9-19)20-10-11-20)16-7-12-21(25(27)28)22(14-16)30-18-6-4-5-17(13-18)23(26)24(2)3/h4-7,12-15,19-20H,8-11H2,1-3H3.
What are the key properties of 3-[5-(1-dicyclopropylphosphoryloxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide?
3-[5-(1-dicyclopropylphosphoryloxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide has a molecular weight of 458.45 g/mol, XLogP of 5.77, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-dicyclopropylphosphoryloxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 171449721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).