N-[4-[[amino(phenyl)methylidene]amino]-2-methyl-4-oxobutan-2-yl]-6-(2-methoxyethoxy)pyridine-2-carboxamide

C21H26N4O4 — CID 144936513

IUPACN-[4-[[amino(phenyl)methylidene]amino]-2-methyl-4-oxobutan-2-yl]-6-(2-methoxyethoxy)pyridine-2-carboxamide
SMILESCOCCOc1cccc(C(=O)NC(C)(C)CC(=O)/N=C(\N)c2ccccc2)n1
InChIInChI=1S/C21H26N4O4/c1-21(2,14-17(26)24-19(22)15-8-5-4-6-9-15)25-20(27)16-10-7-11-18(23-16)29-13-12-28-3/h4-11H,12-14H2,1-3H3,(H,25,27)(H2,22,24,26)
InChIKeyIHRHNAJZEQCUNJ-UHFFFAOYSA-N
MW398.46 g/mol
LogP1.94
Rot. Bonds9

About N-[4-[[amino(phenyl)methylidene]amino]-2-methyl-4-oxobutan-2-yl]-6-(2-methoxyethoxy)pyridine-2-carboxamide

N-[4-[[amino(phenyl)methylidene]amino]-2-methyl-4-oxobutan-2-yl]-6-(2-methoxyethoxy)pyridine-2-carboxamide (PubChem CID 144936513) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[4-[[amino(phenyl)methylidene]amino]-2-methyl-4-oxobutan-2-yl]-6-(2-methoxyethoxy)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[amino(phenyl)methylidene]amino]-2-methyl-4-oxobutan-2-yl]-6-(2-methoxyethoxy)pyridine-2-carboxamide
PubChem CID144936513
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC NameN-[4-[[amino(phenyl)methylidene]amino]-2-methyl-4-oxobutan-2-yl]-6-(2-methoxyethoxy)pyridine-2-carboxamide
SMILESCOCCOc1cccc(C(=O)NC(C)(C)CC(=O)/N=C(\N)c2ccccc2)n1
InChIInChI=1S/C21H26N4O4/c1-21(2,14-17(26)24-19(22)15-8-5-4-6-9-15)25-20(27)16-10-7-11-18(23-16)29-13-12-28-3/h4-11H,12-14H2,1-3H3,(H,25,27)(H2,22,24,26)
InChIKeyIHRHNAJZEQCUNJ-UHFFFAOYSA-N
XLogP1.94
TPSA115.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.94
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[amino(phenyl)methylidene]amino]-2-methyl-4-oxobutan-2-yl]-6-(2-methoxyethoxy)pyridine-2-carboxamide?
The IUPAC name of N-[4-[[amino(phenyl)methylidene]amino]-2-methyl-4-oxobutan-2-yl]-6-(2-methoxyethoxy)pyridine-2-carboxamide (CID 144936513) is N-[4-[[amino(phenyl)methylidene]amino]-2-methyl-4-oxobutan-2-yl]-6-(2-methoxyethoxy)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[[amino(phenyl)methylidene]amino]-2-methyl-4-oxobutan-2-yl]-6-(2-methoxyethoxy)pyridine-2-carboxamide?
The canonical SMILES for N-[4-[[amino(phenyl)methylidene]amino]-2-methyl-4-oxobutan-2-yl]-6-(2-methoxyethoxy)pyridine-2-carboxamide is COCCOc1cccc(C(=O)NC(C)(C)CC(=O)/N=C(\N)c2ccccc2)n1.
What is the InChIKey of N-[4-[[amino(phenyl)methylidene]amino]-2-methyl-4-oxobutan-2-yl]-6-(2-methoxyethoxy)pyridine-2-carboxamide?
The InChIKey is IHRHNAJZEQCUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-21(2,14-17(26)24-19(22)15-8-5-4-6-9-15)25-20(27)16-10-7-11-18(23-16)29-13-12-28-3/h4-11H,12-14H2,1-3H3,(H,25,27)(H2,22,24,26).
What are the key properties of N-[4-[[amino(phenyl)methylidene]amino]-2-methyl-4-oxobutan-2-yl]-6-(2-methoxyethoxy)pyridine-2-carboxamide?
N-[4-[[amino(phenyl)methylidene]amino]-2-methyl-4-oxobutan-2-yl]-6-(2-methoxyethoxy)pyridine-2-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 1.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[amino(phenyl)methylidene]amino]-2-methyl-4-oxobutan-2-yl]-6-(2-methoxyethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 144936513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).