methyl 5-[[[amino-(2-piperidin-1-yl-3-pyridinyl)methylidene]amino]oxymethyl]furan-2-carboxylate

C18H22N4O4 — CID 76878083

IUPACmethyl 5-[[[amino-(2-piperidin-1-yl-3-pyridinyl)methylidene]amino]oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CON=C(N)c2cccnc2N2CCCCC2)o1
InChIInChI=1S/C18H22N4O4/c1-24-18(23)15-8-7-13(26-15)12-25-21-16(19)14-6-5-9-20-17(14)22-10-3-2-4-11-22/h5-9H,2-4,10-12H2,1H3,(H2,19,21)
InChIKeyPCVGMXWOPXOPEL-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.29
Rot. Bonds6

About methyl 5-[[[amino-(2-piperidin-1-yl-3-pyridinyl)methylidene]amino]oxymethyl]furan-2-carboxylate

methyl 5-[[[amino-(2-piperidin-1-yl-3-pyridinyl)methylidene]amino]oxymethyl]furan-2-carboxylate (PubChem CID 76878083) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is methyl 5-[[[amino-(2-piperidin-1-yl-3-pyridinyl)methylidene]amino]oxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[amino-(2-piperidin-1-yl-3-pyridinyl)methylidene]amino]oxymethyl]furan-2-carboxylate
PubChem CID76878083
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Namemethyl 5-[[[amino-(2-piperidin-1-yl-3-pyridinyl)methylidene]amino]oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CON=C(N)c2cccnc2N2CCCCC2)o1
InChIInChI=1S/C18H22N4O4/c1-24-18(23)15-8-7-13(26-15)12-25-21-16(19)14-6-5-9-20-17(14)22-10-3-2-4-11-22/h5-9H,2-4,10-12H2,1H3,(H2,19,21)
InChIKeyPCVGMXWOPXOPEL-UHFFFAOYSA-N
XLogP2.29
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-[[[amino-(2-piperidin-1-yl-3-pyridinyl)methylidene]amino]oxymethyl]furan-2-carboxylate with MolForge

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Related Compounds

N'-[(2-methyl-1,3-thiazol-5-yl)methoxy]-2-piperidin-1-ylpyridine-3-carboximidamide
CID 97009230
2-[[amino-(2-piperidin-1-yl-3-pyridinyl)methylidene]amino]oxy-N-(3-methylbutan-2-yl)acetamide
CID 75264379
N'-[(2-cyanophenyl)methoxy]-2-piperidin-1-ylpyridine-3-carboximidamide
CID 78905688
methyl 5-[[(E)-[amino(cyclopentyl)methylidene]amino]oxymethyl]furan-2-carboxylate
CID 86776833
2-[(Z)-[amino-(2-piperidin-1-yl-3-pyridinyl)methylidene]amino]oxy-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 52534598
2-[(Z)-[amino-(2-piperidin-1-yl-3-pyridinyl)methylidene]amino]oxy-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 52534597
N'-[(4-bromo-2-fluorophenyl)methoxy]-2-piperidin-1-ylpyridine-3-carboximidamide
CID 60588737
methyl 5-[[[1-amino-2-(2-methylpiperidin-1-yl)ethylidene]amino]oxymethyl]furan-2-carboxylate
CID 72691224
N'-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-2-piperidin-1-ylpyridine-3-carboximidamide
CID 134007979
[2-oxo-2-(propan-2-ylamino)ethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 35188829
N-ethyl-2-piperidin-1-ylpyridine-3-carboxamide
CID 47231439
[2-(azocan-1-yl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55441256

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[amino-(2-piperidin-1-yl-3-pyridinyl)methylidene]amino]oxymethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[[amino-(2-piperidin-1-yl-3-pyridinyl)methylidene]amino]oxymethyl]furan-2-carboxylate (CID 76878083) is methyl 5-[[[amino-(2-piperidin-1-yl-3-pyridinyl)methylidene]amino]oxymethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[[amino-(2-piperidin-1-yl-3-pyridinyl)methylidene]amino]oxymethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[[amino-(2-piperidin-1-yl-3-pyridinyl)methylidene]amino]oxymethyl]furan-2-carboxylate is COC(=O)c1ccc(CON=C(N)c2cccnc2N2CCCCC2)o1.
What is the InChIKey of methyl 5-[[[amino-(2-piperidin-1-yl-3-pyridinyl)methylidene]amino]oxymethyl]furan-2-carboxylate?
The InChIKey is PCVGMXWOPXOPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-24-18(23)15-8-7-13(26-15)12-25-21-16(19)14-6-5-9-20-17(14)22-10-3-2-4-11-22/h5-9H,2-4,10-12H2,1H3,(H2,19,21).
What are the key properties of methyl 5-[[[amino-(2-piperidin-1-yl-3-pyridinyl)methylidene]amino]oxymethyl]furan-2-carboxylate?
methyl 5-[[[amino-(2-piperidin-1-yl-3-pyridinyl)methylidene]amino]oxymethyl]furan-2-carboxylate has a molecular weight of 358.40 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[amino-(2-piperidin-1-yl-3-pyridinyl)methylidene]amino]oxymethyl]furan-2-carboxylate is sourced from PubChem (CID 76878083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).