N-[2-(diaminomethylideneamino)oxyethyl]-2-[4-methyl-6-oxo-1-(2-phenylethylamino)-2,3-dihydropyridin-5-yl]acetamide

C19H28N6O3 — CID 87870995

IUPACN-[2-(diaminomethylideneamino)oxyethyl]-2-[4-methyl-6-oxo-1-(2-phenylethylamino)-2,3-dihydropyridin-5-yl]acetamide
SMILESCC1=C(CC(=O)NCCON=C(N)N)C(=O)N(NCCc2ccccc2)CC1
InChIInChI=1S/C19H28N6O3/c1-14-8-11-25(23-9-7-15-5-3-2-4-6-15)18(27)16(14)13-17(26)22-10-12-28-24-19(20)21/h2-6,23H,7-13H2,1H3,(H,22,26)(H4,20,21,24)
InChIKeyUJQBWLFBASGQLK-UHFFFAOYSA-N
MW388.47 g/mol
LogP-0.01
Rot. Bonds10

About N-[2-(diaminomethylideneamino)oxyethyl]-2-[4-methyl-6-oxo-1-(2-phenylethylamino)-2,3-dihydropyridin-5-yl]acetamide

N-[2-(diaminomethylideneamino)oxyethyl]-2-[4-methyl-6-oxo-1-(2-phenylethylamino)-2,3-dihydropyridin-5-yl]acetamide (PubChem CID 87870995) has the molecular formula C19H28N6O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is N-[2-(diaminomethylideneamino)oxyethyl]-2-[4-methyl-6-oxo-1-(2-phenylethylamino)-2,3-dihydropyridin-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-(diaminomethylideneamino)oxyethyl]-2-[4-methyl-6-oxo-1-(2-phenylethylamino)-2,3-dihydropyridin-5-yl]acetamide
PubChem CID87870995
Molecular FormulaC19H28N6O3
Molecular Weight388.47 g/mol
Exact Mass388.22
IUPAC NameN-[2-(diaminomethylideneamino)oxyethyl]-2-[4-methyl-6-oxo-1-(2-phenylethylamino)-2,3-dihydropyridin-5-yl]acetamide
SMILESCC1=C(CC(=O)NCCON=C(N)N)C(=O)N(NCCc2ccccc2)CC1
InChIInChI=1S/C19H28N6O3/c1-14-8-11-25(23-9-7-15-5-3-2-4-6-15)18(27)16(14)13-17(26)22-10-12-28-24-19(20)21/h2-6,23H,7-13H2,1H3,(H,22,26)(H4,20,21,24)
InChIKeyUJQBWLFBASGQLK-UHFFFAOYSA-N
XLogP-0.01
TPSA135.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(benzenesulfonamido)phenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide
CID 10200467
benzyl N-[4-[[[2-[1-(benzenesulfonamido)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate
CID 140513391
2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;methane
CID 159417417
2-[(Z)-[amino(phenyl)methylidene]amino]oxy-N-(2-phenylethyl)acetamide
CID 16544849
N-[2-(4-hydroxyphenyl)ethyl]-2-phenylacetamide
CID 11857553
N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-ethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 45104028
[2-oxo-2-(2-phenylethylamino)ethyl] 3-methylbut-2-enoate
CID 8760100
3-phenylpropyl 4-oxo-4-(2-phenylethylamino)butanoate
CID 4934229
2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetaldehyde
CID 158159915
N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[2-(2-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid
CID 18671909
N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid
CID 18671888
2-(benzylamino)-N-(2-methoxyethyl)acetamide
CID 54813572

Frequently Asked Questions

What is the IUPAC name of N-[2-(diaminomethylideneamino)oxyethyl]-2-[4-methyl-6-oxo-1-(2-phenylethylamino)-2,3-dihydropyridin-5-yl]acetamide?
The IUPAC name of N-[2-(diaminomethylideneamino)oxyethyl]-2-[4-methyl-6-oxo-1-(2-phenylethylamino)-2,3-dihydropyridin-5-yl]acetamide (CID 87870995) is N-[2-(diaminomethylideneamino)oxyethyl]-2-[4-methyl-6-oxo-1-(2-phenylethylamino)-2,3-dihydropyridin-5-yl]acetamide.
What is the SMILES notation for N-[2-(diaminomethylideneamino)oxyethyl]-2-[4-methyl-6-oxo-1-(2-phenylethylamino)-2,3-dihydropyridin-5-yl]acetamide?
The canonical SMILES for N-[2-(diaminomethylideneamino)oxyethyl]-2-[4-methyl-6-oxo-1-(2-phenylethylamino)-2,3-dihydropyridin-5-yl]acetamide is CC1=C(CC(=O)NCCON=C(N)N)C(=O)N(NCCc2ccccc2)CC1.
What is the InChIKey of N-[2-(diaminomethylideneamino)oxyethyl]-2-[4-methyl-6-oxo-1-(2-phenylethylamino)-2,3-dihydropyridin-5-yl]acetamide?
The InChIKey is UJQBWLFBASGQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O3/c1-14-8-11-25(23-9-7-15-5-3-2-4-6-15)18(27)16(14)13-17(26)22-10-12-28-24-19(20)21/h2-6,23H,7-13H2,1H3,(H,22,26)(H4,20,21,24).
What are the key properties of N-[2-(diaminomethylideneamino)oxyethyl]-2-[4-methyl-6-oxo-1-(2-phenylethylamino)-2,3-dihydropyridin-5-yl]acetamide?
N-[2-(diaminomethylideneamino)oxyethyl]-2-[4-methyl-6-oxo-1-(2-phenylethylamino)-2,3-dihydropyridin-5-yl]acetamide has a molecular weight of 388.47 g/mol, XLogP of -0.01, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diaminomethylideneamino)oxyethyl]-2-[4-methyl-6-oxo-1-(2-phenylethylamino)-2,3-dihydropyridin-5-yl]acetamide is sourced from PubChem (CID 87870995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).