7-N,7-N-dibenzyl-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine

C22H21N5O3 — CID 3511599

IUPAC7-N,7-N-dibenzyl-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
SMILESCN(C)c1cc(N(Cc2ccccc2)Cc2ccccc2)c2nonc2c1[N+](=O)[O-]
InChIInChI=1S/C22H21N5O3/c1-25(2)19-13-18(20-21(24-30-23-20)22(19)27(28)29)26(14-16-9-5-3-6-10-16)15-17-11-7-4-8-12-17/h3-13H,14-15H2,1-2H3
InChIKeyJLHROAUYQZZSQR-UHFFFAOYSA-N
MW403.44 g/mol
LogP4.40
Rot. Bonds7

About 7-N,7-N-dibenzyl-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine

7-N,7-N-dibenzyl-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine (PubChem CID 3511599) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 7-N,7-N-dibenzyl-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine.

Molecular Properties

Compound Name7-N,7-N-dibenzyl-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
PubChem CID3511599
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name7-N,7-N-dibenzyl-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
SMILESCN(C)c1cc(N(Cc2ccccc2)Cc2ccccc2)c2nonc2c1[N+](=O)[O-]
InChIInChI=1S/C22H21N5O3/c1-25(2)19-13-18(20-21(24-30-23-20)22(19)27(28)29)26(14-16-9-5-3-6-10-16)15-17-11-7-4-8-12-17/h3-13H,14-15H2,1-2H3
InChIKeyJLHROAUYQZZSQR-UHFFFAOYSA-N
XLogP4.40
TPSA88.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-N,7-N-dibenzyl-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine with MolForge

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Related Compounds

N,N-dibenzyl-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 3696532
2-[[7-(dibenzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3765436
5-N,7-N-dibenzyl-7-N-methyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 3757555
N-benzyl-5-morpholin-4-yl-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine
CID 3348443
7-N-[4-(furan-2-yl)butan-2-yl]-5-N,5-N,7-N-trimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 3758031
7-N,7-N-diethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 6617215
7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3710499
3-[[5-[2-hydroxyethyl(methyl)amino]-4-nitro-2,1,3-benzoxadiazol-7-yl]-methylamino]propanenitrile
CID 3809530
N,N-dibenzyl-3,5-dinitroaniline
CID 7237184
7-[4-(4-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3624411
N-ethyl-N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 174055453
N,N-dibenzyl-3-nitropyridin-4-amine
CID 69170535

Frequently Asked Questions

What is the IUPAC name of 7-N,7-N-dibenzyl-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
The IUPAC name of 7-N,7-N-dibenzyl-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine (CID 3511599) is 7-N,7-N-dibenzyl-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine.
What is the SMILES notation for 7-N,7-N-dibenzyl-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
The canonical SMILES for 7-N,7-N-dibenzyl-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine is CN(C)c1cc(N(Cc2ccccc2)Cc2ccccc2)c2nonc2c1[N+](=O)[O-].
What is the InChIKey of 7-N,7-N-dibenzyl-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
The InChIKey is JLHROAUYQZZSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-25(2)19-13-18(20-21(24-30-23-20)22(19)27(28)29)26(14-16-9-5-3-6-10-16)15-17-11-7-4-8-12-17/h3-13H,14-15H2,1-2H3.
What are the key properties of 7-N,7-N-dibenzyl-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
7-N,7-N-dibenzyl-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine has a molecular weight of 403.44 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N,7-N-dibenzyl-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine is sourced from PubChem (CID 3511599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).