3-[[7-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol

C21H26N6O4 — CID 92697800

IUPAC3-[[7-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
SMILESCc1cccc(N2CCN(c3cc(NCCCO)c([N+](=O)[O-])c4nonc34)C[C@@H]2C)c1
InChIInChI=1S/C21H26N6O4/c1-14-5-3-6-16(11-14)26-9-8-25(13-15(26)2)18-12-17(22-7-4-10-28)21(27(29)30)20-19(18)23-31-24-20/h3,5-6,11-12,15,22,28H,4,7-10,13H2,1-2H3/t15-/m0/s1
InChIKeyGNXSJNJLQKEULP-HNNXBMFYSA-N
MW426.48 g/mol
LogP2.95
Rot. Bonds7

About 3-[[7-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol

3-[[7-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol (PubChem CID 92697800) has the molecular formula C21H26N6O4 and a molecular weight of 426.48 g/mol. Its IUPAC name is 3-[[7-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[7-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
PubChem CID92697800
Molecular FormulaC21H26N6O4
Molecular Weight426.48 g/mol
Exact Mass426.20
IUPAC Name3-[[7-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
SMILESCc1cccc(N2CCN(c3cc(NCCCO)c([N+](=O)[O-])c4nonc34)C[C@@H]2C)c1
InChIInChI=1S/C21H26N6O4/c1-14-5-3-6-16(11-14)26-9-8-25(13-15(26)2)18-12-17(22-7-4-10-28)21(27(29)30)20-19(18)23-31-24-20/h3,5-6,11-12,15,22,28H,4,7-10,13H2,1-2H3/t15-/m0/s1
InChIKeyGNXSJNJLQKEULP-HNNXBMFYSA-N
XLogP2.95
TPSA120.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-nitro-7-pyrrolidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]propan-1-ol
CID 3567966
ethyl 1-[5-(3-hydroxypropylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperidine-2-carboxylate
CID 3778997
3-[[7-[4-(dimethylamino)anilino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
CID 3813441
3-[[7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol
CID 7460704
2-[[7-[3-(4-methylpiperidin-1-yl)propylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 5211042
N-(3,4-dimethylphenyl)-7-(3-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3762525
N-(3,4-dimethylphenyl)-7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 7370850
3-[[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol
CID 3720812
2-[[7-(2,1,3-benzoxadiazol-4-ylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3465839
3-(3,4-dimethylpiperazin-1-yl)-2-nitro-N-propylaniline
CID 80816918
5-(4-methylpiperidin-1-yl)-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine
CID 3797584
3-[[7-(1,3-benzodioxol-5-ylmethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
CID 6617290

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol?
The IUPAC name of 3-[[7-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol (CID 92697800) is 3-[[7-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[7-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[7-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol is Cc1cccc(N2CCN(c3cc(NCCCO)c([N+](=O)[O-])c4nonc34)C[C@@H]2C)c1.
What is the InChIKey of 3-[[7-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol?
The InChIKey is GNXSJNJLQKEULP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N6O4/c1-14-5-3-6-16(11-14)26-9-8-25(13-15(26)2)18-12-17(22-7-4-10-28)21(27(29)30)20-19(18)23-31-24-20/h3,5-6,11-12,15,22,28H,4,7-10,13H2,1-2H3/t15-/m0/s1.
What are the key properties of 3-[[7-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol?
3-[[7-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol has a molecular weight of 426.48 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol is sourced from PubChem (CID 92697800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).