3-amino-4-[[(E)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobutane-1,2-dione;hydrochloride

C19H27ClN4O3 — CID 166639328

IUPAC3-amino-4-[[(E)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobutane-1,2-dione;hydrochloride
SMILESCl.NC1C(=O)C(=O)C1NC/C=C/COc1cc(CN2CCCCC2)ccn1
InChIInChI=1S/C19H26N4O3.ClH/c20-16-17(19(25)18(16)24)22-7-2-5-11-26-15-12-14(6-8-21-15)13-23-9-3-1-4-10-23;/h2,5-6,8,12,16-17,22H,1,3-4,7,9-11,13,20H2;1H/b5-2+;
InChIKeyMLFPGXWTBSRGCK-DPZBITMOSA-N
MW394.90 g/mol
LogP0.86
Rot. Bonds8

About 3-amino-4-[[(E)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobutane-1,2-dione;hydrochloride

3-amino-4-[[(E)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobutane-1,2-dione;hydrochloride (PubChem CID 166639328) has the molecular formula C19H27ClN4O3 and a molecular weight of 394.90 g/mol. Its IUPAC name is 3-amino-4-[[(E)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobutane-1,2-dione;hydrochloride.

Molecular Properties

Compound Name3-amino-4-[[(E)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobutane-1,2-dione;hydrochloride
PubChem CID166639328
Molecular FormulaC19H27ClN4O3
Molecular Weight394.90 g/mol
Exact Mass394.18
IUPAC Name3-amino-4-[[(E)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobutane-1,2-dione;hydrochloride
SMILESCl.NC1C(=O)C(=O)C1NC/C=C/COc1cc(CN2CCCCC2)ccn1
InChIInChI=1S/C19H26N4O3.ClH/c20-16-17(19(25)18(16)24)22-7-2-5-11-26-15-12-14(6-8-21-15)13-23-9-3-1-4-10-23;/h2,5-6,8,12,16-17,22H,1,3-4,7,9-11,13,20H2;1H/b5-2+;
InChIKeyMLFPGXWTBSRGCK-DPZBITMOSA-N
XLogP0.86
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobutane-1,2-dione;hydrochloride
CID 171360878
(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-en-1-amine;hydrochloride
CID 121230636
3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobut-3-ene-1,2-dione
CID 139775806
3-oxo-3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]propanoic acid
CID 139915599
N'-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]pentanediamide
CID 139915589
N'-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]propanediamide
CID 67845640
1-cyclopentyl-3-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]urea
CID 67725976
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
2-[(Z)-4-(oxan-2-yloxy)but-2-enoxy]-4-(piperidin-1-ylmethyl)pyridine
CID 15228209
N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-N'-propan-2-ylpropanediamide
CID 139915609
4-(2-hydroxyethylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide
CID 67725591

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[(E)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobutane-1,2-dione;hydrochloride?
The IUPAC name of 3-amino-4-[[(E)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobutane-1,2-dione;hydrochloride (CID 166639328) is 3-amino-4-[[(E)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobutane-1,2-dione;hydrochloride.
What is the SMILES notation for 3-amino-4-[[(E)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobutane-1,2-dione;hydrochloride?
The canonical SMILES for 3-amino-4-[[(E)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobutane-1,2-dione;hydrochloride is Cl.NC1C(=O)C(=O)C1NC/C=C/COc1cc(CN2CCCCC2)ccn1.
What is the InChIKey of 3-amino-4-[[(E)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobutane-1,2-dione;hydrochloride?
The InChIKey is MLFPGXWTBSRGCK-DPZBITMOSA-N. The full InChI is InChI=1S/C19H26N4O3.ClH/c20-16-17(19(25)18(16)24)22-7-2-5-11-26-15-12-14(6-8-21-15)13-23-9-3-1-4-10-23;/h2,5-6,8,12,16-17,22H,1,3-4,7,9-11,13,20H2;1H/b5-2+;.
What are the key properties of 3-amino-4-[[(E)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobutane-1,2-dione;hydrochloride?
3-amino-4-[[(E)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobutane-1,2-dione;hydrochloride has a molecular weight of 394.90 g/mol, XLogP of 0.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[(E)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobutane-1,2-dione;hydrochloride is sourced from PubChem (CID 166639328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).