N,N-dibenzyl-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine

C25H26N6O3 — CID 3696532

IUPACN,N-dibenzyl-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCN1CCN(c2cc(N(Cc3ccccc3)Cc3ccccc3)c3nonc3c2[N+](=O)[O-])CC1
InChIInChI=1S/C25H26N6O3/c1-28-12-14-29(15-13-28)22-16-21(23-24(27-34-26-23)25(22)31(32)33)30(17-19-8-4-2-5-9-19)18-20-10-6-3-7-11-20/h2-11,16H,12-15,17-18H2,1H3
InChIKeyWZHPIQXTPKUDDH-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.09
Rot. Bonds7

About N,N-dibenzyl-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine

N,N-dibenzyl-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 3696532) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is N,N-dibenzyl-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN,N-dibenzyl-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID3696532
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC NameN,N-dibenzyl-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCN1CCN(c2cc(N(Cc3ccccc3)Cc3ccccc3)c3nonc3c2[N+](=O)[O-])CC1
InChIInChI=1S/C25H26N6O3/c1-28-12-14-29(15-13-28)22-16-21(23-24(27-34-26-23)25(22)31(32)33)30(17-19-8-4-2-5-9-19)18-20-10-6-3-7-11-20/h2-11,16H,12-15,17-18H2,1H3
InChIKeyWZHPIQXTPKUDDH-UHFFFAOYSA-N
XLogP4.09
TPSA91.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-5-morpholin-4-yl-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine
CID 3348443
7-N,7-N-dibenzyl-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 3511599
N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-5-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 3813656
N-methyl-N-(1-methylpiperidin-4-yl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
CID 3724954
2-[[7-(dibenzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3765436
N-(2,2-dimethyloxan-4-yl)-5-(4-methylpiperazin-1-yl)-4-nitro-N-(1-phenylethyl)-2,1,3-benzoxadiazol-7-amine
CID 3562734
5-(4-methylpiperidin-1-yl)-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine
CID 3797584
5-N,7-N-dibenzyl-7-N-methyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 3757555
N-[(2,5-dimethoxyphenyl)methyl]-5-morpholin-4-yl-4-nitro-N-prop-2-enyl-2,1,3-benzoxadiazol-7-amine
CID 3379324
7-[4-(4-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3624411
5-(azepan-1-yl)-7-chloro-4-nitro-2,1,3-benzoxadiazole
CID 2772108
7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3612883

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N,N-dibenzyl-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 3696532) is N,N-dibenzyl-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N,N-dibenzyl-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N,N-dibenzyl-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine is CN1CCN(c2cc(N(Cc3ccccc3)Cc3ccccc3)c3nonc3c2[N+](=O)[O-])CC1.
What is the InChIKey of N,N-dibenzyl-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is WZHPIQXTPKUDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-28-12-14-29(15-13-28)22-16-21(23-24(27-34-26-23)25(22)31(32)33)30(17-19-8-4-2-5-9-19)18-20-10-6-3-7-11-20/h2-11,16H,12-15,17-18H2,1H3.
What are the key properties of N,N-dibenzyl-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
N,N-dibenzyl-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 458.52 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 3696532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).