N-[3-(diethylamino)propyl]-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide

C14H20N4O3 — CID 10685051

IUPACN-[3-(diethylamino)propyl]-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide
SMILESCCN(CC)CCCNC(=O)c1ccc2no[n+]([O-])c2c1
InChIInChI=1S/C14H20N4O3/c1-3-17(4-2)9-5-8-15-14(19)11-6-7-12-13(10-11)18(20)21-16-12/h6-7,10H,3-5,8-9H2,1-2H3,(H,15,19)
InChIKeyZCONJYZWONSDDS-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.92
Rot. Bonds7

About N-[3-(diethylamino)propyl]-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide

N-[3-(diethylamino)propyl]-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide (PubChem CID 10685051) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide
PubChem CID10685051
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC NameN-[3-(diethylamino)propyl]-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide
SMILESCCN(CC)CCCNC(=O)c1ccc2no[n+]([O-])c2c1
InChIInChI=1S/C14H20N4O3/c1-3-17(4-2)9-5-8-15-14(19)11-6-7-12-13(10-11)18(20)21-16-12/h6-7,10H,3-5,8-9H2,1-2H3,(H,15,19)
InChIKeyZCONJYZWONSDDS-UHFFFAOYSA-N
XLogP0.92
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide?
The IUPAC name of N-[3-(diethylamino)propyl]-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide (CID 10685051) is N-[3-(diethylamino)propyl]-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide is CCN(CC)CCCNC(=O)c1ccc2no[n+]([O-])c2c1.
What is the InChIKey of N-[3-(diethylamino)propyl]-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide?
The InChIKey is ZCONJYZWONSDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-3-17(4-2)9-5-8-15-14(19)11-6-7-12-13(10-11)18(20)21-16-12/h6-7,10H,3-5,8-9H2,1-2H3,(H,15,19).
What are the key properties of N-[3-(diethylamino)propyl]-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide?
N-[3-(diethylamino)propyl]-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide has a molecular weight of 292.34 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide is sourced from PubChem (CID 10685051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).