4-[5-[1-[bis(methylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide

C36H43N6O11P — CID 167664974

IUPAC4-[5-[1-[bis(methylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide
SMILESCC(O)c1ccc([N+](=O)[O-])c(Oc2ccc(C(=O)N(C)C)cc2)c1.CNP(=O)(NC)OC(C)c1ccc([N+](=O)[O-])c(Oc2ccc(C(=O)N(C)C)cc2)c1
InChIInChI=1S/C19H25N4O6P.C17H18N2O5/c1-13(29-30(27,20-2)21-3)15-8-11-17(23(25)26)18(12-15)28-16-9-6-14(7-10-16)19(24)22(4)5;1-11(20)13-6-9-15(19(22)23)16(10-13)24-14-7-4-12(5-8-14)17(21)18(2)3/h6-13H,1-5H3,(H2,20,21,27);4-11,20H,1-3H3
InChIKeySMPTVXGJDVVFRK-UHFFFAOYSA-N
MW766.75 g/mol
LogP6.86
Rot. Bonds14

About 4-[5-[1-[bis(methylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide

4-[5-[1-[bis(methylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide (PubChem CID 167664974) has the molecular formula C36H43N6O11P and a molecular weight of 766.75 g/mol. Its IUPAC name is 4-[5-[1-[bis(methylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[5-[1-[bis(methylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide
PubChem CID167664974
Molecular FormulaC36H43N6O11P
Molecular Weight766.75 g/mol
Exact Mass766.27
IUPAC Name4-[5-[1-[bis(methylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide
SMILESCC(O)c1ccc([N+](=O)[O-])c(Oc2ccc(C(=O)N(C)C)cc2)c1.CNP(=O)(NC)OC(C)c1ccc([N+](=O)[O-])c(Oc2ccc(C(=O)N(C)C)cc2)c1
InChIInChI=1S/C19H25N4O6P.C17H18N2O5/c1-13(29-30(27,20-2)21-3)15-8-11-17(23(25)26)18(12-15)28-16-9-6-14(7-10-16)19(24)22(4)5;1-11(20)13-6-9-15(19(22)23)16(10-13)24-14-7-4-12(5-8-14)17(21)18(2)3/h6-13H,1-5H3,(H2,20,21,27);4-11,20H,1-3H3
InChIKeySMPTVXGJDVVFRK-UHFFFAOYSA-N
XLogP6.86
TPSA215.95 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.75
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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 4-[5-[1-[bis(methylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-(1-hydroxyethyl)-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

Related Compounds

N,N-dimethyl-4-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide
CID 164842793
3-[5-(1-dicyclopropylphosphoryloxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide
CID 171449721
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(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-piperidin-1-ylmethanone
CID 165016592
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-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide
CID 134259005
2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine
CID 165007170
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
(1S)-1-[4-(5-chloro-2-nitrophenoxy)phenyl]ethanol
CID 63374746
[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 164965197
1-[aziridin-1-yl-[1-(4-nitro-3-phenoxyphenyl)ethoxy]phosphoryl]aziridine
CID 134258940

Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-[bis(methylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide?
The IUPAC name of 4-[5-[1-[bis(methylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide (CID 167664974) is 4-[5-[1-[bis(methylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[5-[1-[bis(methylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[5-[1-[bis(methylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide is CC(O)c1ccc([N+](=O)[O-])c(Oc2ccc(C(=O)N(C)C)cc2)c1.CNP(=O)(NC)OC(C)c1ccc([N+](=O)[O-])c(Oc2ccc(C(=O)N(C)C)cc2)c1.
What is the InChIKey of 4-[5-[1-[bis(methylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide?
The InChIKey is SMPTVXGJDVVFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N4O6P.C17H18N2O5/c1-13(29-30(27,20-2)21-3)15-8-11-17(23(25)26)18(12-15)28-16-9-6-14(7-10-16)19(24)22(4)5;1-11(20)13-6-9-15(19(22)23)16(10-13)24-14-7-4-12(5-8-14)17(21)18(2)3/h6-13H,1-5H3,(H2,20,21,27);4-11,20H,1-3H3.
What are the key properties of 4-[5-[1-[bis(methylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide?
4-[5-[1-[bis(methylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide has a molecular weight of 766.75 g/mol, XLogP of 6.86, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-[bis(methylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 167664974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).