[2-(morpholin-4-ylmethyl)-3,4-dioxonaphthalen-1-yl]-phenylazanium

C21H21N2O3+ — CID 102059681

IUPAC[2-(morpholin-4-ylmethyl)-3,4-dioxonaphthalen-1-yl]-phenylazanium
SMILESO=C1C(=O)c2ccccc2C([NH2+]c2ccccc2)=C1CN1CCOCC1
InChIInChI=1S/C21H20N2O3/c24-20-17-9-5-4-8-16(17)19(22-15-6-2-1-3-7-15)18(21(20)25)14-23-10-12-26-13-11-23/h1-9,22H,10-14H2/p+1
InChIKeyDPWAXWGAWPEEEK-UHFFFAOYSA-O
MW349.41 g/mol
LogP1.39
Rot. Bonds4

About [2-(morpholin-4-ylmethyl)-3,4-dioxonaphthalen-1-yl]-phenylazanium

[2-(morpholin-4-ylmethyl)-3,4-dioxonaphthalen-1-yl]-phenylazanium (PubChem CID 102059681) has the molecular formula C21H21N2O3+ and a molecular weight of 349.41 g/mol. Its IUPAC name is [2-(morpholin-4-ylmethyl)-3,4-dioxonaphthalen-1-yl]-phenylazanium.

Molecular Properties

Compound Name[2-(morpholin-4-ylmethyl)-3,4-dioxonaphthalen-1-yl]-phenylazanium
PubChem CID102059681
Molecular FormulaC21H21N2O3+
Molecular Weight349.41 g/mol
Exact Mass349.15
IUPAC Name[2-(morpholin-4-ylmethyl)-3,4-dioxonaphthalen-1-yl]-phenylazanium
SMILESO=C1C(=O)c2ccccc2C([NH2+]c2ccccc2)=C1CN1CCOCC1
InChIInChI=1S/C21H20N2O3/c24-20-17-9-5-4-8-16(17)19(22-15-6-2-1-3-7-15)18(21(20)25)14-23-10-12-26-13-11-23/h1-9,22H,10-14H2/p+1
InChIKeyDPWAXWGAWPEEEK-UHFFFAOYSA-O
XLogP1.39
TPSA63.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

dilithium;4-benzylmorpholine;sulfite
CID 160525639
2-(morpholin-4-ylmethyl)-3-phenylbenzoic acid
CID 144848835
2-amino-8-(morpholin-4-ylmethyl)-4-phenylindeno[1,2-d]pyrimidin-5-one
CID 54760221
CID 131887032
CID 131887032
2-chloro-3-(2-morpholin-4-ylethylimino)naphthalene-1,4-dione
CID 6928252
8-benzyl-1,4,8-oxadiazecan-5-one
CID 110200993
2-(12-morpholin-4-yldodecyl)isoindole-1,3-dione
CID 56974133
2-morpholin-4-yl-3-phenylnaphthalene-1,4-dione
CID 18871136
7-benzyl-16-bromo-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
CID 177071319
2-[3-(morpholin-4-ylmethyl)phenyl]benzoic acid
CID 39226434
1-(2-morpholin-4-ylethylamino)anthracene-9,10-dione
CID 3959118
4-[(1-phenyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-6-yl)methyl]morpholine
CID 57477180

Frequently Asked Questions

What is the IUPAC name of [2-(morpholin-4-ylmethyl)-3,4-dioxonaphthalen-1-yl]-phenylazanium?
The IUPAC name of [2-(morpholin-4-ylmethyl)-3,4-dioxonaphthalen-1-yl]-phenylazanium (CID 102059681) is [2-(morpholin-4-ylmethyl)-3,4-dioxonaphthalen-1-yl]-phenylazanium.
What is the SMILES notation for [2-(morpholin-4-ylmethyl)-3,4-dioxonaphthalen-1-yl]-phenylazanium?
The canonical SMILES for [2-(morpholin-4-ylmethyl)-3,4-dioxonaphthalen-1-yl]-phenylazanium is O=C1C(=O)c2ccccc2C([NH2+]c2ccccc2)=C1CN1CCOCC1.
What is the InChIKey of [2-(morpholin-4-ylmethyl)-3,4-dioxonaphthalen-1-yl]-phenylazanium?
The InChIKey is DPWAXWGAWPEEEK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20N2O3/c24-20-17-9-5-4-8-16(17)19(22-15-6-2-1-3-7-15)18(21(20)25)14-23-10-12-26-13-11-23/h1-9,22H,10-14H2/p+1.
What are the key properties of [2-(morpholin-4-ylmethyl)-3,4-dioxonaphthalen-1-yl]-phenylazanium?
[2-(morpholin-4-ylmethyl)-3,4-dioxonaphthalen-1-yl]-phenylazanium has a molecular weight of 349.41 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(morpholin-4-ylmethyl)-3,4-dioxonaphthalen-1-yl]-phenylazanium is sourced from PubChem (CID 102059681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).