N-(3,4-dimethylphenyl)-7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-amine

C20H23N5O3 — CID 7370850

IUPACN-(3,4-dimethylphenyl)-7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESCc1ccc(Nc2cc(N3CCC[C@@H](C)C3)c3nonc3c2[N+](=O)[O-])cc1C
InChIInChI=1S/C20H23N5O3/c1-12-5-4-8-24(11-12)17-10-16(21-15-7-6-13(2)14(3)9-15)20(25(26)27)19-18(17)22-28-23-19/h6-7,9-10,12,21H,4-5,8,11H2,1-3H3/t12-/m1/s1
InChIKeyCPMXZRIFIUEVFD-GFCCVEGCSA-N
MW381.44 g/mol
LogP4.73
Rot. Bonds4

About N-(3,4-dimethylphenyl)-7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-amine

N-(3,4-dimethylphenyl)-7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-amine (PubChem CID 7370850) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-amine
PubChem CID7370850
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC NameN-(3,4-dimethylphenyl)-7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESCc1ccc(Nc2cc(N3CCC[C@@H](C)C3)c3nonc3c2[N+](=O)[O-])cc1C
InChIInChI=1S/C20H23N5O3/c1-12-5-4-8-24(11-12)17-10-16(21-15-7-6-13(2)14(3)9-15)20(25(26)27)19-18(17)22-28-23-19/h6-7,9-10,12,21H,4-5,8,11H2,1-3H3/t12-/m1/s1
InChIKeyCPMXZRIFIUEVFD-GFCCVEGCSA-N
XLogP4.73
TPSA97.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 54.73
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-(3,4-dimethylphenyl)-7-(3-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3762525
3-[[7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol
CID 7460704
3-[[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol
CID 3720812
N-(4-ethoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2937325
[3-(3-methylpiperidin-1-yl)-2-nitrophenyl]hydrazine
CID 80927463
3-[(4-nitro-7-pyrrolidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]propan-1-ol
CID 3567966
2-N-(3,4-dimethylphenyl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7584196
N-(5-methoxy-2-methyl-4-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
CID 4312895
2-N-(3,4-dimethylphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine
CID 3718782
4-N-(3,4-dimethylphenyl)-2-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3999303
2-N-(3,4-dimethylphenyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 4301721
4-N-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3618804

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-amine?
The IUPAC name of N-(3,4-dimethylphenyl)-7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-amine (CID 7370850) is N-(3,4-dimethylphenyl)-7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for N-(3,4-dimethylphenyl)-7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for N-(3,4-dimethylphenyl)-7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-amine is Cc1ccc(Nc2cc(N3CCC[C@@H](C)C3)c3nonc3c2[N+](=O)[O-])cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-amine?
The InChIKey is CPMXZRIFIUEVFD-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-12-5-4-8-24(11-12)17-10-16(21-15-7-6-13(2)14(3)9-15)20(25(26)27)19-18(17)22-28-23-19/h6-7,9-10,12,21H,4-5,8,11H2,1-3H3/t12-/m1/s1.
What are the key properties of N-(3,4-dimethylphenyl)-7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-amine?
N-(3,4-dimethylphenyl)-7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-amine has a molecular weight of 381.44 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 7370850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).