3-[2-(diethylamino)ethylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile

C16H21N5O3 — CID 135513732

IUPAC3-[2-(diethylamino)ethylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile
SMILESCCN(CC)CCNc1c(C#N)[n+]([O-])c2cc(OC)ccc2[n+]1[O-]
InChIInChI=1S/C16H21N5O3/c1-4-19(5-2)9-8-18-16-15(11-17)20(22)14-10-12(24-3)6-7-13(14)21(16)23/h6-7,10,18H,4-5,8-9H2,1-3H3
InChIKeyWXQFPXUVUTXMOV-UHFFFAOYSA-N
MW331.38 g/mol
LogP0.74
Rot. Bonds7

About 3-[2-(diethylamino)ethylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile

3-[2-(diethylamino)ethylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile (PubChem CID 135513732) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-[2-(diethylamino)ethylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile.

Molecular Properties

Compound Name3-[2-(diethylamino)ethylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile
PubChem CID135513732
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name3-[2-(diethylamino)ethylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile
SMILESCCN(CC)CCNc1c(C#N)[n+]([O-])c2cc(OC)ccc2[n+]1[O-]
InChIInChI=1S/C16H21N5O3/c1-4-19(5-2)9-8-18-16-15(11-17)20(22)14-10-12(24-3)6-7-13(14)21(16)23/h6-7,10,18H,4-5,8-9H2,1-3H3
InChIKeyWXQFPXUVUTXMOV-UHFFFAOYSA-N
XLogP0.74
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[2-(diethylamino)ethylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

(6,7-Dimethoxy-quinoxalin-2-yl)-phenyl-amine
CID 9903852
2-Cyclohexylamino-6,7-dimethoxyquinoxaline
CID 22573150
Cyclopentyl-(6,7-dimethoxy-quinoxalin-2-yl)-amine
CID 22573167
N1-(6-Ethoxy-1,4-dioxido-1,2,4-benzotriazin-3-yl)-N2,N2-dimethyl-1,2-ethanediamine
CID 135502643
7-methoxy-1,4-dioxido-N-(pentoxymethyl)-1,2,4-benzotriazine-1,4-diium-3-amine
CID 136030772
6-methoxy-2-N,3-N-diphenylquinoxaline-2,3-diamine
CID 820005
6-[(3,4-Dimethoxyanilino)methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
CID 457746
6-[(3-Methoxyanilino)methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
CID 457748
N-(4-methoxyphenyl)-3-methyl-2-quinoxalinamine
CID 869658
1-N,1-N-diethyl-4-N-(7-methoxypyrrolo[1,2-a]quinoxalin-4-yl)pentane-1,4-diamine
CID 11462375
(7-Methoxy-quinoxalin-2-yl)-phenyl-amine
CID 44335539
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
CID 135800236

Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylamino)ethylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile?
The IUPAC name of 3-[2-(diethylamino)ethylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile (CID 135513732) is 3-[2-(diethylamino)ethylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile.
What is the SMILES notation for 3-[2-(diethylamino)ethylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile?
The canonical SMILES for 3-[2-(diethylamino)ethylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile is CCN(CC)CCNc1c(C#N)[n+]([O-])c2cc(OC)ccc2[n+]1[O-].
What is the InChIKey of 3-[2-(diethylamino)ethylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile?
The InChIKey is WXQFPXUVUTXMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-4-19(5-2)9-8-18-16-15(11-17)20(22)14-10-12(24-3)6-7-13(14)21(16)23/h6-7,10,18H,4-5,8-9H2,1-3H3.
What are the key properties of 3-[2-(diethylamino)ethylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile?
3-[2-(diethylamino)ethylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile has a molecular weight of 331.38 g/mol, XLogP of 0.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)ethylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile is sourced from PubChem (CID 135513732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).