N-(3-amino-1,4-dioxo-2,3-dihydronaphthalen-2-yl)-N-(3-morpholin-4-ylpropyl)nitrous amide

C17H22N4O4 — CID 143627645

IUPACN-(3-amino-1,4-dioxo-2,3-dihydronaphthalen-2-yl)-N-(3-morpholin-4-ylpropyl)nitrous amide
SMILESNC1C(=O)c2ccccc2C(=O)C1N(CCCN1CCOCC1)N=O
InChIInChI=1S/C17H22N4O4/c18-14-15(17(23)13-5-2-1-4-12(13)16(14)22)21(19-24)7-3-6-20-8-10-25-11-9-20/h1-2,4-5,14-15H,3,6-11,18H2
InChIKeyLLNMHHQIYGVLBO-UHFFFAOYSA-N
MW346.39 g/mol
LogP0.47
Rot. Bonds6

About N-(3-amino-1,4-dioxo-2,3-dihydronaphthalen-2-yl)-N-(3-morpholin-4-ylpropyl)nitrous amide

N-(3-amino-1,4-dioxo-2,3-dihydronaphthalen-2-yl)-N-(3-morpholin-4-ylpropyl)nitrous amide (PubChem CID 143627645) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is N-(3-amino-1,4-dioxo-2,3-dihydronaphthalen-2-yl)-N-(3-morpholin-4-ylpropyl)nitrous amide.

Molecular Properties

Compound NameN-(3-amino-1,4-dioxo-2,3-dihydronaphthalen-2-yl)-N-(3-morpholin-4-ylpropyl)nitrous amide
PubChem CID143627645
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC NameN-(3-amino-1,4-dioxo-2,3-dihydronaphthalen-2-yl)-N-(3-morpholin-4-ylpropyl)nitrous amide
SMILESNC1C(=O)c2ccccc2C(=O)C1N(CCCN1CCOCC1)N=O
InChIInChI=1S/C17H22N4O4/c18-14-15(17(23)13-5-2-1-4-12(13)16(14)22)21(19-24)7-3-6-20-8-10-25-11-9-20/h1-2,4-5,14-15H,3,6-11,18H2
InChIKeyLLNMHHQIYGVLBO-UHFFFAOYSA-N
XLogP0.47
TPSA105.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(3-amino-1,4-dioxo-2,3-dihydronaphthalen-2-yl)-N-(3-morpholin-4-ylpropyl)nitrous amide with MolForge

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Related Compounds

2-(12-morpholin-4-yldodecyl)isoindole-1,3-dione
CID 56974133
2-chloro-3-(2-morpholin-4-ylethylimino)naphthalene-1,4-dione
CID 6928252
2-[9H-fluoren-9-ylmethoxycarbonyl(3-morpholin-4-ylpropyl)amino]acetic acid
CID 172529253
N-methyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 67379055
2-(3-morpholin-4-ylpropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 19074376
3-(3-morpholin-4-ylpropyl)-3-phenyl-1-benzofuran-2-one;hydrochloride
CID 138400585
(2R)-3-(3-morpholin-4-ylpropyl)-2-phenyl-1,2-dihydroquinazolin-4-one
CID 7194317
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(3-morpholin-4-ylpropyl)urea
CID 108889443
N-methyl-N-[(3-methylcyclopropen-1-yl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 171540310
2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione;hydrochloride
CID 54688737
4-[3-(4-nitrosopyrazol-1-yl)propyl]morpholine
CID 123742867
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)urea
CID 108874905

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-1,4-dioxo-2,3-dihydronaphthalen-2-yl)-N-(3-morpholin-4-ylpropyl)nitrous amide?
The IUPAC name of N-(3-amino-1,4-dioxo-2,3-dihydronaphthalen-2-yl)-N-(3-morpholin-4-ylpropyl)nitrous amide (CID 143627645) is N-(3-amino-1,4-dioxo-2,3-dihydronaphthalen-2-yl)-N-(3-morpholin-4-ylpropyl)nitrous amide.
What is the SMILES notation for N-(3-amino-1,4-dioxo-2,3-dihydronaphthalen-2-yl)-N-(3-morpholin-4-ylpropyl)nitrous amide?
The canonical SMILES for N-(3-amino-1,4-dioxo-2,3-dihydronaphthalen-2-yl)-N-(3-morpholin-4-ylpropyl)nitrous amide is NC1C(=O)c2ccccc2C(=O)C1N(CCCN1CCOCC1)N=O.
What is the InChIKey of N-(3-amino-1,4-dioxo-2,3-dihydronaphthalen-2-yl)-N-(3-morpholin-4-ylpropyl)nitrous amide?
The InChIKey is LLNMHHQIYGVLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c18-14-15(17(23)13-5-2-1-4-12(13)16(14)22)21(19-24)7-3-6-20-8-10-25-11-9-20/h1-2,4-5,14-15H,3,6-11,18H2.
What are the key properties of N-(3-amino-1,4-dioxo-2,3-dihydronaphthalen-2-yl)-N-(3-morpholin-4-ylpropyl)nitrous amide?
N-(3-amino-1,4-dioxo-2,3-dihydronaphthalen-2-yl)-N-(3-morpholin-4-ylpropyl)nitrous amide has a molecular weight of 346.39 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-1,4-dioxo-2,3-dihydronaphthalen-2-yl)-N-(3-morpholin-4-ylpropyl)nitrous amide is sourced from PubChem (CID 143627645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).