N-(2-methylphenyl)-N'-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)butan-2-ylidene]amino]oxamide

C23H26N4O3 — CID 3105655

IUPACN-(2-methylphenyl)-N'-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)butan-2-ylidene]amino]oxamide
SMILESCC(CC(=O)Nc1cccc2c1CCCC2)=NNC(=O)C(=O)Nc1ccccc1C
InChIInChI=1S/C23H26N4O3/c1-15-8-3-6-12-19(15)25-22(29)23(30)27-26-16(2)14-21(28)24-20-13-7-10-17-9-4-5-11-18(17)20/h3,6-8,10,12-13H,4-5,9,11,14H2,1-2H3,(H,24,28)(H,25,29)(H,27,30)
InChIKeyYZTHPODPUXFGIJ-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.33
Rot. Bonds5

About N-(2-methylphenyl)-N'-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)butan-2-ylidene]amino]oxamide

N-(2-methylphenyl)-N'-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)butan-2-ylidene]amino]oxamide (PubChem CID 3105655) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-(2-methylphenyl)-N'-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)butan-2-ylidene]amino]oxamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-N'-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)butan-2-ylidene]amino]oxamide
PubChem CID3105655
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC NameN-(2-methylphenyl)-N'-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)butan-2-ylidene]amino]oxamide
SMILESCC(CC(=O)Nc1cccc2c1CCCC2)=NNC(=O)C(=O)Nc1ccccc1C
InChIInChI=1S/C23H26N4O3/c1-15-8-3-6-12-19(15)25-22(29)23(30)27-26-16(2)14-21(28)24-20-13-7-10-17-9-4-5-11-18(17)20/h3,6-8,10,12-13H,4-5,9,11,14H2,1-2H3,(H,24,28)(H,25,29)(H,27,30)
InChIKeyYZTHPODPUXFGIJ-UHFFFAOYSA-N
XLogP3.33
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-N'-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)butan-2-ylidene]amino]oxamide
CID 2862074
2-hydroxy-N-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)butan-2-ylidene]amino]benzamide
CID 3105634
N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide
CID 126458051
ethane;N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 178170556
S-[3-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)propyl] ethanethioate
CID 88670492
N-(5,6,7,8-tetrahydronaphthalen-1-yl)butanamide
CID 652088
2-amino-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 24708933
N'-[(Z)-[4-(2-acetamidoanilino)-4-oxobutan-2-ylidene]amino]-N-phenyloxamide
CID 6259574
N'-[(Z)-[4-[(2-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]-N-(2-methylphenyl)oxamide
CID 7241523
N'-[[4-[(2-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]-N-(2-methylphenyl)oxamide
CID 78464347
2-methoxy-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 17386781
N'-[(E)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-2-methylphenyl)oxamide
CID 46501220

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-N'-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)butan-2-ylidene]amino]oxamide?
The IUPAC name of N-(2-methylphenyl)-N'-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)butan-2-ylidene]amino]oxamide (CID 3105655) is N-(2-methylphenyl)-N'-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)butan-2-ylidene]amino]oxamide.
What is the SMILES notation for N-(2-methylphenyl)-N'-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)butan-2-ylidene]amino]oxamide?
The canonical SMILES for N-(2-methylphenyl)-N'-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)butan-2-ylidene]amino]oxamide is CC(CC(=O)Nc1cccc2c1CCCC2)=NNC(=O)C(=O)Nc1ccccc1C.
What is the InChIKey of N-(2-methylphenyl)-N'-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)butan-2-ylidene]amino]oxamide?
The InChIKey is YZTHPODPUXFGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-15-8-3-6-12-19(15)25-22(29)23(30)27-26-16(2)14-21(28)24-20-13-7-10-17-9-4-5-11-18(17)20/h3,6-8,10,12-13H,4-5,9,11,14H2,1-2H3,(H,24,28)(H,25,29)(H,27,30).
What are the key properties of N-(2-methylphenyl)-N'-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)butan-2-ylidene]amino]oxamide?
N-(2-methylphenyl)-N'-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)butan-2-ylidene]amino]oxamide has a molecular weight of 406.49 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-N'-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)butan-2-ylidene]amino]oxamide is sourced from PubChem (CID 3105655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).