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

C26H34N6O4 — CID 3562734

IUPACN-(2,2-dimethyloxan-4-yl)-5-(4-methylpiperazin-1-yl)-4-nitro-N-(1-phenylethyl)-2,1,3-benzoxadiazol-7-amine
SMILESCC(c1ccccc1)N(c1cc(N2CCN(C)CC2)c([N+](=O)[O-])c2nonc12)C1CCOC(C)(C)C1
InChIInChI=1S/C26H34N6O4/c1-18(19-8-6-5-7-9-19)31(20-10-15-35-26(2,3)17-20)21-16-22(30-13-11-29(4)12-14-30)25(32(33)34)24-23(21)27-36-28-24/h5-9,16,18,20H,10-15,17H2,1-4H3
InChIKeyYJXLZVCVPWQASR-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.41
Rot. Bonds6

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

N-(2,2-dimethyloxan-4-yl)-5-(4-methylpiperazin-1-yl)-4-nitro-N-(1-phenylethyl)-2,1,3-benzoxadiazol-7-amine (PubChem CID 3562734) has the molecular formula C26H34N6O4 and a molecular weight of 494.60 g/mol. Its IUPAC name is N-(2,2-dimethyloxan-4-yl)-5-(4-methylpiperazin-1-yl)-4-nitro-N-(1-phenylethyl)-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-(2,2-dimethyloxan-4-yl)-5-(4-methylpiperazin-1-yl)-4-nitro-N-(1-phenylethyl)-2,1,3-benzoxadiazol-7-amine
PubChem CID3562734
Molecular FormulaC26H34N6O4
Molecular Weight494.60 g/mol
Exact Mass494.26
IUPAC NameN-(2,2-dimethyloxan-4-yl)-5-(4-methylpiperazin-1-yl)-4-nitro-N-(1-phenylethyl)-2,1,3-benzoxadiazol-7-amine
SMILESCC(c1ccccc1)N(c1cc(N2CCN(C)CC2)c([N+](=O)[O-])c2nonc12)C1CCOC(C)(C)C1
InChIInChI=1S/C26H34N6O4/c1-18(19-8-6-5-7-9-19)31(20-10-15-35-26(2,3)17-20)21-16-22(30-13-11-29(4)12-14-30)25(32(33)34)24-23(21)27-36-28-24/h5-9,16,18,20H,10-15,17H2,1-4H3
InChIKeyYJXLZVCVPWQASR-UHFFFAOYSA-N
XLogP4.41
TPSA101.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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,N-dibenzyl-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 3696532
N-methyl-N-(1-methylpiperidin-4-yl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
CID 3724954
N-benzyl-5-morpholin-4-yl-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine
CID 3348443
5-(4-methylpiperidin-1-yl)-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine
CID 3797584
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
2-[[5-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile
CID 3528975
N-(4-methoxy-2-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
CID 3782877
ethane;3-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 144667576
phenyl 2-chloro-4-(4-methylpiperazin-1-yl)-3-nitrobenzenesulfonate
CID 22619808
7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3710499
N-(5-bromo-2-pyridinyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
CID 3826521

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyloxan-4-yl)-5-(4-methylpiperazin-1-yl)-4-nitro-N-(1-phenylethyl)-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-(2,2-dimethyloxan-4-yl)-5-(4-methylpiperazin-1-yl)-4-nitro-N-(1-phenylethyl)-2,1,3-benzoxadiazol-7-amine (CID 3562734) is N-(2,2-dimethyloxan-4-yl)-5-(4-methylpiperazin-1-yl)-4-nitro-N-(1-phenylethyl)-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-(2,2-dimethyloxan-4-yl)-5-(4-methylpiperazin-1-yl)-4-nitro-N-(1-phenylethyl)-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-(2,2-dimethyloxan-4-yl)-5-(4-methylpiperazin-1-yl)-4-nitro-N-(1-phenylethyl)-2,1,3-benzoxadiazol-7-amine is CC(c1ccccc1)N(c1cc(N2CCN(C)CC2)c([N+](=O)[O-])c2nonc12)C1CCOC(C)(C)C1.
What is the InChIKey of N-(2,2-dimethyloxan-4-yl)-5-(4-methylpiperazin-1-yl)-4-nitro-N-(1-phenylethyl)-2,1,3-benzoxadiazol-7-amine?
The InChIKey is YJXLZVCVPWQASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O4/c1-18(19-8-6-5-7-9-19)31(20-10-15-35-26(2,3)17-20)21-16-22(30-13-11-29(4)12-14-30)25(32(33)34)24-23(21)27-36-28-24/h5-9,16,18,20H,10-15,17H2,1-4H3.
What are the key properties of N-(2,2-dimethyloxan-4-yl)-5-(4-methylpiperazin-1-yl)-4-nitro-N-(1-phenylethyl)-2,1,3-benzoxadiazol-7-amine?
N-(2,2-dimethyloxan-4-yl)-5-(4-methylpiperazin-1-yl)-4-nitro-N-(1-phenylethyl)-2,1,3-benzoxadiazol-7-amine has a molecular weight of 494.60 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyloxan-4-yl)-5-(4-methylpiperazin-1-yl)-4-nitro-N-(1-phenylethyl)-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 3562734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).