methyl 6-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]-2-cyclopropylpyridine-3-carboxylate

C22H28N4O2 — CID 110018061

IUPACmethyl 6-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]-2-cyclopropylpyridine-3-carboxylate
SMILESCCc1cccc(CC)c1N/C(N)=N/Cc1ccc(C(=O)OC)c(C2CC2)n1
InChIInChI=1S/C22H28N4O2/c1-4-14-7-6-8-15(5-2)19(14)26-22(23)24-13-17-11-12-18(21(27)28-3)20(25-17)16-9-10-16/h6-8,11-12,16H,4-5,9-10,13H2,1-3H3,(H3,23,24,26)
InChIKeyICUJWIKCMRDZDF-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.80
Rot. Bonds7

About methyl 6-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]-2-cyclopropylpyridine-3-carboxylate

methyl 6-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]-2-cyclopropylpyridine-3-carboxylate (PubChem CID 110018061) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is methyl 6-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]-2-cyclopropylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]-2-cyclopropylpyridine-3-carboxylate
PubChem CID110018061
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Namemethyl 6-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]-2-cyclopropylpyridine-3-carboxylate
SMILESCCc1cccc(CC)c1N/C(N)=N/Cc1ccc(C(=O)OC)c(C2CC2)n1
InChIInChI=1S/C22H28N4O2/c1-4-14-7-6-8-15(5-2)19(14)26-22(23)24-13-17-11-12-18(21(27)28-3)20(25-17)16-9-10-16/h6-8,11-12,16H,4-5,9-10,13H2,1-3H3,(H3,23,24,26)
InChIKeyICUJWIKCMRDZDF-UHFFFAOYSA-N
XLogP3.80
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopropylmethylamino)-6-[3-(methoxymethyl)phenyl]-N-methylpyridine-3-carboxamide
CID 126473718
Methyl 6-(aminomethyl)-2-cyclopropylpyridine-3-carboxylate hydrochloride
CID 71758500
Ethyl 5-{[(2,5-dimethylphenyl)carbamoyl]amino}-2,6-dimethylpyridine-3-carboxylate
CID 4860691
Ethyl 5-{[(2,4-dimethylphenyl)carbamoyl]amino}-2,6-dimethylpyridine-3-carboxylate
CID 6625321
2-cyclopropyl-6-[[[(2S)-2-methyl-4-phenylbutyl]amino]methyl]pyridine-3-carboxylic acid
CID 164642428
6-Aminomethyl-5-fluoro-2-(2-fluoro-4-trimethylsilanyl-phenylamino)-nicotinic acid methyl ester
CID 59140150
6-Aminomethyl-2-(2-fluoro-4-trimethylsilanyl-phenylamino)nicotinic acid methyl ester
CID 59140164
Methyl 2-(cyclopropylmethylamino)-6-(3-fluoro-4-methylphenyl)-4-(trifluoromethyl)pyridine-3-carboxylate
CID 59487394
Methyl 6-(aminomethyl)-2-(2-fluoro-4-iodoanilino)pyridine-3-carboxylate
CID 70995110
Ethyl 6-(aminomethyl)-2-(2-fluoro-4-iodoanilino)-5-methylpyridine-3-carboxylate
CID 141427170
Methyl 6-(aminomethyl)-2-[4-(10,10-dimethylundecyl)-2-fluoroanilino]pyridine-3-carboxylate
CID 150497573
Methyl 2-(4-fluoro-2-methylanilino)-6-methylpyridine-3-carboxylate
CID 155452277

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]-2-cyclopropylpyridine-3-carboxylate?
The IUPAC name of methyl 6-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]-2-cyclopropylpyridine-3-carboxylate (CID 110018061) is methyl 6-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]-2-cyclopropylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]-2-cyclopropylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]-2-cyclopropylpyridine-3-carboxylate is CCc1cccc(CC)c1N/C(N)=N/Cc1ccc(C(=O)OC)c(C2CC2)n1.
What is the InChIKey of methyl 6-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]-2-cyclopropylpyridine-3-carboxylate?
The InChIKey is ICUJWIKCMRDZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-4-14-7-6-8-15(5-2)19(14)26-22(23)24-13-17-11-12-18(21(27)28-3)20(25-17)16-9-10-16/h6-8,11-12,16H,4-5,9-10,13H2,1-3H3,(H3,23,24,26).
What are the key properties of methyl 6-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]-2-cyclopropylpyridine-3-carboxylate?
methyl 6-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]-2-cyclopropylpyridine-3-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]-2-cyclopropylpyridine-3-carboxylate is sourced from PubChem (CID 110018061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).