2-[[7-[3-(4-methylpiperidin-1-yl)propylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol

C17H26N6O4 — CID 5211042

IUPAC2-[[7-[3-(4-methylpiperidin-1-yl)propylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
SMILESCC1CCN(CCCNc2cc(NCCO)c([N+](=O)[O-])c3nonc23)CC1
InChIInChI=1S/C17H26N6O4/c1-12-3-8-22(9-4-12)7-2-5-18-13-11-14(19-6-10-24)17(23(25)26)16-15(13)20-27-21-16/h11-12,18-19,24H,2-10H2,1H3
InChIKeyPGLDGRWWAQWCLZ-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.07
Rot. Bonds9

About 2-[[7-[3-(4-methylpiperidin-1-yl)propylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol

2-[[7-[3-(4-methylpiperidin-1-yl)propylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol (PubChem CID 5211042) has the molecular formula C17H26N6O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[[7-[3-(4-methylpiperidin-1-yl)propylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[7-[3-(4-methylpiperidin-1-yl)propylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
PubChem CID5211042
Molecular FormulaC17H26N6O4
Molecular Weight378.43 g/mol
Exact Mass378.20
IUPAC Name2-[[7-[3-(4-methylpiperidin-1-yl)propylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
SMILESCC1CCN(CCCNc2cc(NCCO)c([N+](=O)[O-])c3nonc23)CC1
InChIInChI=1S/C17H26N6O4/c1-12-3-8-22(9-4-12)7-2-5-18-13-11-14(19-6-10-24)17(23(25)26)16-15(13)20-27-21-16/h11-12,18-19,24H,2-10H2,1H3
InChIKeyPGLDGRWWAQWCLZ-UHFFFAOYSA-N
XLogP2.07
TPSA129.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.07
H-Bond Donors ≤ 53
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'}

Analyze 2-[[7-[3-(4-methylpiperidin-1-yl)propylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[3-(4-methylpiperidin-1-yl)propylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol?
The IUPAC name of 2-[[7-[3-(4-methylpiperidin-1-yl)propylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol (CID 5211042) is 2-[[7-[3-(4-methylpiperidin-1-yl)propylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol.
What is the SMILES notation for 2-[[7-[3-(4-methylpiperidin-1-yl)propylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol?
The canonical SMILES for 2-[[7-[3-(4-methylpiperidin-1-yl)propylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol is CC1CCN(CCCNc2cc(NCCO)c([N+](=O)[O-])c3nonc23)CC1.
What is the InChIKey of 2-[[7-[3-(4-methylpiperidin-1-yl)propylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol?
The InChIKey is PGLDGRWWAQWCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O4/c1-12-3-8-22(9-4-12)7-2-5-18-13-11-14(19-6-10-24)17(23(25)26)16-15(13)20-27-21-16/h11-12,18-19,24H,2-10H2,1H3.
What are the key properties of 2-[[7-[3-(4-methylpiperidin-1-yl)propylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol?
2-[[7-[3-(4-methylpiperidin-1-yl)propylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol has a molecular weight of 378.43 g/mol, XLogP of 2.07, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[3-(4-methylpiperidin-1-yl)propylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol is sourced from PubChem (CID 5211042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).