3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobut-3-ene-1,2-dione

C19H23N3O3 — CID 139775806

IUPAC3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobut-3-ene-1,2-dione
SMILESO=c1cc(NC/C=C\COc2cc(CN3CCCCC3)ccn2)c1=O
InChIInChI=1S/C19H23N3O3/c23-17-13-16(19(17)24)20-7-2-5-11-25-18-12-15(6-8-21-18)14-22-9-3-1-4-10-22/h2,5-6,8,12-13,20H,1,3-4,7,9-11,14H2/b5-2-
InChIKeyRGOSETKVEBIENO-DJWKRKHSSA-N
MW341.41 g/mol
LogP1.71
Rot. Bonds8

About 3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobut-3-ene-1,2-dione

3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 139775806) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID139775806
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobut-3-ene-1,2-dione
SMILESO=c1cc(NC/C=C\COc2cc(CN3CCCCC3)ccn2)c1=O
InChIInChI=1S/C19H23N3O3/c23-17-13-16(19(17)24)20-7-2-5-11-25-18-12-15(6-8-21-18)14-22-9-3-1-4-10-22/h2,5-6,8,12-13,20H,1,3-4,7,9-11,14H2/b5-2-
InChIKeyRGOSETKVEBIENO-DJWKRKHSSA-N
XLogP1.71
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobut-3-ene-1,2-dione with MolForge

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Launch Full Analysis

Related Compounds

(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-en-1-amine;hydrochloride
CID 121230636
3-oxo-3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]propanoic acid
CID 139915599
N'-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]propanediamide
CID 67845640
3-amino-4-[[(E)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobutane-1,2-dione;hydrochloride
CID 166639328
3-amino-4-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobutane-1,2-dione;hydrochloride
CID 171360878
1-cyclopentyl-3-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]urea
CID 67725976
N'-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]pentanediamide
CID 139915589
N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-N'-propan-2-ylpropanediamide
CID 139915609
2-(3-hydroxypropylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide
CID 67726286
S-[3-oxo-3-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enylamino]propyl] ethanethioate
CID 57317403
4-(2-hydroxyethylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide
CID 67725591
2-[(Z)-4-(oxan-2-yloxy)but-2-enoxy]-4-(piperidin-1-ylmethyl)pyridine
CID 15228209

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobut-3-ene-1,2-dione (CID 139775806) is 3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobut-3-ene-1,2-dione is O=c1cc(NC/C=C\COc2cc(CN3CCCCC3)ccn2)c1=O.
What is the InChIKey of 3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is RGOSETKVEBIENO-DJWKRKHSSA-N. The full InChI is InChI=1S/C19H23N3O3/c23-17-13-16(19(17)24)20-7-2-5-11-25-18-12-15(6-8-21-18)14-22-9-3-1-4-10-22/h2,5-6,8,12-13,20H,1,3-4,7,9-11,14H2/b5-2-.
What are the key properties of 3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobut-3-ene-1,2-dione?
3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 341.41 g/mol, XLogP of 1.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 139775806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).