N-methyl-N-(1-methylpiperidin-4-yl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine

C17H24N6O3 — CID 3724954

IUPACN-methyl-N-(1-methylpiperidin-4-yl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
SMILESCN1CCC(N(C)c2cc(N3CCCC3)c([N+](=O)[O-])c3nonc23)CC1
InChIInChI=1S/C17H24N6O3/c1-20-9-5-12(6-10-20)21(2)13-11-14(22-7-3-4-8-22)17(23(24)25)16-15(13)18-26-19-16/h11-12H,3-10H2,1-2H3
InChIKeyYKVSBBQPLMWCDB-UHFFFAOYSA-N
MW360.42 g/mol
LogP2.26
Rot. Bonds4

About N-methyl-N-(1-methylpiperidin-4-yl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine

N-methyl-N-(1-methylpiperidin-4-yl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine (PubChem CID 3724954) has the molecular formula C17H24N6O3 and a molecular weight of 360.42 g/mol. Its IUPAC name is N-methyl-N-(1-methylpiperidin-4-yl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-methyl-N-(1-methylpiperidin-4-yl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
PubChem CID3724954
Molecular FormulaC17H24N6O3
Molecular Weight360.42 g/mol
Exact Mass360.19
IUPAC NameN-methyl-N-(1-methylpiperidin-4-yl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
SMILESCN1CCC(N(C)c2cc(N3CCCC3)c([N+](=O)[O-])c3nonc23)CC1
InChIInChI=1S/C17H24N6O3/c1-20-9-5-12(6-10-20)21(2)13-11-14(22-7-3-4-8-22)17(23(24)25)16-15(13)18-26-19-16/h11-12H,3-10H2,1-2H3
InChIKeyYKVSBBQPLMWCDB-UHFFFAOYSA-N
XLogP2.26
TPSA91.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.26
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

5-(azepan-1-yl)-7-chloro-4-nitro-2,1,3-benzoxadiazole
CID 2772108
N,N-dibenzyl-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 3696532
N-(2,2-dimethyloxan-4-yl)-5-(4-methylpiperazin-1-yl)-4-nitro-N-(1-phenylethyl)-2,1,3-benzoxadiazol-7-amine
CID 3562734
N-methyl-N-(1-methylpiperidin-4-yl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489477
N-cyclohexyl-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 3714760
2-[[7-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol
CID 3783466
7-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-nitro-5-piperidin-1-yl-2,1,3-benzoxadiazole
CID 143161171
2-[[5-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile
CID 3528975
7-[4-(4-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3624411
N-(4-methoxy-2-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
CID 3782877
N-(5-methoxy-2-methyl-4-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
CID 4312895
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-methyl-N-(1-methylpiperidin-4-yl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-methyl-N-(1-methylpiperidin-4-yl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine (CID 3724954) is N-methyl-N-(1-methylpiperidin-4-yl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-methyl-N-(1-methylpiperidin-4-yl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-methyl-N-(1-methylpiperidin-4-yl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine is CN1CCC(N(C)c2cc(N3CCCC3)c([N+](=O)[O-])c3nonc23)CC1.
What is the InChIKey of N-methyl-N-(1-methylpiperidin-4-yl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine?
The InChIKey is YKVSBBQPLMWCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O3/c1-20-9-5-12(6-10-20)21(2)13-11-14(22-7-3-4-8-22)17(23(24)25)16-15(13)18-26-19-16/h11-12H,3-10H2,1-2H3.
What are the key properties of N-methyl-N-(1-methylpiperidin-4-yl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine?
N-methyl-N-(1-methylpiperidin-4-yl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine has a molecular weight of 360.42 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1-methylpiperidin-4-yl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 3724954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).