4-[[1-[bis(aziridin-1-yl)phosphoryloxy]-5-nitro-2,3-dihydro-1H-inden-4-yl]oxy]-N,N-dimethylbenzamide

C22H25N4O6P — CID 176899869

IUPAC4-[[1-[bis(aziridin-1-yl)phosphoryloxy]-5-nitro-2,3-dihydro-1H-inden-4-yl]oxy]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(Oc2c([N+](=O)[O-])ccc3c2CCC3OP(=O)(N2CC2)N2CC2)cc1
InChIInChI=1S/C22H25N4O6P/c1-23(2)22(27)15-3-5-16(6-4-15)31-21-18-8-10-20(17(18)7-9-19(21)26(28)29)32-33(30,24-11-12-24)25-13-14-25/h3-7,9,20H,8,10-14H2,1-2H3
InChIKeyLQQYRIHNBPWMHX-UHFFFAOYSA-N
MW472.44 g/mol
LogP3.83
Rot. Bonds8

About 4-[[1-[bis(aziridin-1-yl)phosphoryloxy]-5-nitro-2,3-dihydro-1H-inden-4-yl]oxy]-N,N-dimethylbenzamide

4-[[1-[bis(aziridin-1-yl)phosphoryloxy]-5-nitro-2,3-dihydro-1H-inden-4-yl]oxy]-N,N-dimethylbenzamide (PubChem CID 176899869) has the molecular formula C22H25N4O6P and a molecular weight of 472.44 g/mol. Its IUPAC name is 4-[[1-[bis(aziridin-1-yl)phosphoryloxy]-5-nitro-2,3-dihydro-1H-inden-4-yl]oxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[1-[bis(aziridin-1-yl)phosphoryloxy]-5-nitro-2,3-dihydro-1H-inden-4-yl]oxy]-N,N-dimethylbenzamide
PubChem CID176899869
Molecular FormulaC22H25N4O6P
Molecular Weight472.44 g/mol
Exact Mass472.15
IUPAC Name4-[[1-[bis(aziridin-1-yl)phosphoryloxy]-5-nitro-2,3-dihydro-1H-inden-4-yl]oxy]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(Oc2c([N+](=O)[O-])ccc3c2CCC3OP(=O)(N2CC2)N2CC2)cc1
InChIInChI=1S/C22H25N4O6P/c1-23(2)22(27)15-3-5-16(6-4-15)31-21-18-8-10-20(17(18)7-9-19(21)26(28)29)32-33(30,24-11-12-24)25-13-14-25/h3-7,9,20H,8,10-14H2,1-2H3
InChIKeyLQQYRIHNBPWMHX-UHFFFAOYSA-N
XLogP3.83
TPSA105.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 53.83
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

4-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide
CID 134259005
3-[[(4R)-4-[bis(aziridin-1-yl)phosphoryloxy]-7-nitro-3,4-dihydro-2H-chromen-6-yl]oxy]-N,N-dimethylbenzamide
CID 163652644
3-[5-[(1S)-1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N-methyl-N-(trideuteriomethyl)benzamide
CID 167561633
4-(4-cyclopropylphenoxy)-N,N-dimethylbenzamide
CID 142415331
[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-piperidin-1-ylmethanone
CID 165016592
[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 164965197
1-[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-2-phenylpropan-1-one
CID 171449710
3-(3,4-dihydroxypyrrolidin-1-yl)-N,N-dimethyl-4-nitrobenzamide
CID 106673469
4-hydroxy-N,N-dimethyl-3-nitrobenzamide
CID 82993461
4-[5-[1-[bis(methylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide
CID 167664974
4-(4-cyclopentylphenoxy)-N,N-dimethylbenzamide
CID 142415037
N,N-dimethyl-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 25347780

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[bis(aziridin-1-yl)phosphoryloxy]-5-nitro-2,3-dihydro-1H-inden-4-yl]oxy]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[1-[bis(aziridin-1-yl)phosphoryloxy]-5-nitro-2,3-dihydro-1H-inden-4-yl]oxy]-N,N-dimethylbenzamide (CID 176899869) is 4-[[1-[bis(aziridin-1-yl)phosphoryloxy]-5-nitro-2,3-dihydro-1H-inden-4-yl]oxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[1-[bis(aziridin-1-yl)phosphoryloxy]-5-nitro-2,3-dihydro-1H-inden-4-yl]oxy]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[1-[bis(aziridin-1-yl)phosphoryloxy]-5-nitro-2,3-dihydro-1H-inden-4-yl]oxy]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(Oc2c([N+](=O)[O-])ccc3c2CCC3OP(=O)(N2CC2)N2CC2)cc1.
What is the InChIKey of 4-[[1-[bis(aziridin-1-yl)phosphoryloxy]-5-nitro-2,3-dihydro-1H-inden-4-yl]oxy]-N,N-dimethylbenzamide?
The InChIKey is LQQYRIHNBPWMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N4O6P/c1-23(2)22(27)15-3-5-16(6-4-15)31-21-18-8-10-20(17(18)7-9-19(21)26(28)29)32-33(30,24-11-12-24)25-13-14-25/h3-7,9,20H,8,10-14H2,1-2H3.
What are the key properties of 4-[[1-[bis(aziridin-1-yl)phosphoryloxy]-5-nitro-2,3-dihydro-1H-inden-4-yl]oxy]-N,N-dimethylbenzamide?
4-[[1-[bis(aziridin-1-yl)phosphoryloxy]-5-nitro-2,3-dihydro-1H-inden-4-yl]oxy]-N,N-dimethylbenzamide has a molecular weight of 472.44 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[bis(aziridin-1-yl)phosphoryloxy]-5-nitro-2,3-dihydro-1H-inden-4-yl]oxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 176899869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).