(1Z,3Z)-2-amino-5-(4-ethynylpiperidin-1-yl)-5-iminopenta-1,3-dien-1-ol;methanamine

C13H22N4O — CID 178055981

IUPAC(1Z,3Z)-2-amino-5-(4-ethynylpiperidin-1-yl)-5-iminopenta-1,3-dien-1-ol;methanamine
SMILESCN.[H]/N=C(/C=C\C(N)=C\O)N1CCC(C#C)CC1
InChIInChI=1S/C12H17N3O.CH5N/c1-2-10-5-7-15(8-6-10)12(14)4-3-11(13)9-16;1-2/h1,3-4,9-10,14,16H,5-8,13H2;2H2,1H3/b4-3-,11-9-,14-12-;
InChIKeyWJBOSLHXDKONJM-YKOSUZCXSA-N
MW250.35 g/mol
LogP0.80
Rot. Bonds2

About (1Z,3Z)-2-amino-5-(4-ethynylpiperidin-1-yl)-5-iminopenta-1,3-dien-1-ol;methanamine

(1Z,3Z)-2-amino-5-(4-ethynylpiperidin-1-yl)-5-iminopenta-1,3-dien-1-ol;methanamine (PubChem CID 178055981) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is (1Z,3Z)-2-amino-5-(4-ethynylpiperidin-1-yl)-5-iminopenta-1,3-dien-1-ol;methanamine.

Molecular Properties

Compound Name(1Z,3Z)-2-amino-5-(4-ethynylpiperidin-1-yl)-5-iminopenta-1,3-dien-1-ol;methanamine
PubChem CID178055981
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name(1Z,3Z)-2-amino-5-(4-ethynylpiperidin-1-yl)-5-iminopenta-1,3-dien-1-ol;methanamine
SMILESCN.[H]/N=C(/C=C\C(N)=C\O)N1CCC(C#C)CC1
InChIInChI=1S/C12H17N3O.CH5N/c1-2-10-5-7-15(8-6-10)12(14)4-3-11(13)9-16;1-2/h1,3-4,9-10,14,16H,5-8,13H2;2H2,1H3/b4-3-,11-9-,14-12-;
InChIKeyWJBOSLHXDKONJM-YKOSUZCXSA-N
XLogP0.80
TPSA99.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1Z,3Z)-2-amino-5-(4-ethynylpiperidin-1-yl)-5-iminopenta-1,3-dien-1-ol;methanamine with MolForge

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Related Compounds

1-[(Z)-3-aminoprop-2-enimidoyl]pyrrolidin-3-amine
CID 174194521
1-(4-ethynylpiperidin-1-yl)propan-1-one
CID 138985920
1-(4-ethynylpiperidin-1-yl)-2,2-difluoroethanone
CID 126598081
1-(4-ethynylpiperidin-1-yl)-2,2,2-trifluoroethanone
CID 126598063
(Z)-1-piperidin-1-ylbut-2-ene-1,4-diimine
CID 165119676
N-[1-[(Z)-3-aminoprop-2-enimidoyl]pyrrolidin-3-yl]methanesulfonamide
CID 137095882
N-cyclopropyl-4-ethynylpiperidine-1-carboxamide
CID 146020273
(E)-3-fluoro-1-morpholin-4-ylbut-2-en-1-imine
CID 146177470
4-(2-fluoroethyl)piperidine-1-carboximidamide
CID 121201056
3-(diethylamino)pyrrolidine-1-carboximidamide
CID 63174989
(E)-3-[(3S,4S)-3-fluoro-4-methylpiperidin-1-yl]-3-imino-1-methylsulfanylprop-1-en-1-amine
CID 153366867
3-ethynyl-1-methylpyrrolidine
CID 89319838

Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-2-amino-5-(4-ethynylpiperidin-1-yl)-5-iminopenta-1,3-dien-1-ol;methanamine?
The IUPAC name of (1Z,3Z)-2-amino-5-(4-ethynylpiperidin-1-yl)-5-iminopenta-1,3-dien-1-ol;methanamine (CID 178055981) is (1Z,3Z)-2-amino-5-(4-ethynylpiperidin-1-yl)-5-iminopenta-1,3-dien-1-ol;methanamine.
What is the SMILES notation for (1Z,3Z)-2-amino-5-(4-ethynylpiperidin-1-yl)-5-iminopenta-1,3-dien-1-ol;methanamine?
The canonical SMILES for (1Z,3Z)-2-amino-5-(4-ethynylpiperidin-1-yl)-5-iminopenta-1,3-dien-1-ol;methanamine is CN.[H]/N=C(/C=C\C(N)=C\O)N1CCC(C#C)CC1.
What is the InChIKey of (1Z,3Z)-2-amino-5-(4-ethynylpiperidin-1-yl)-5-iminopenta-1,3-dien-1-ol;methanamine?
The InChIKey is WJBOSLHXDKONJM-YKOSUZCXSA-N. The full InChI is InChI=1S/C12H17N3O.CH5N/c1-2-10-5-7-15(8-6-10)12(14)4-3-11(13)9-16;1-2/h1,3-4,9-10,14,16H,5-8,13H2;2H2,1H3/b4-3-,11-9-,14-12-;.
What are the key properties of (1Z,3Z)-2-amino-5-(4-ethynylpiperidin-1-yl)-5-iminopenta-1,3-dien-1-ol;methanamine?
(1Z,3Z)-2-amino-5-(4-ethynylpiperidin-1-yl)-5-iminopenta-1,3-dien-1-ol;methanamine has a molecular weight of 250.35 g/mol, XLogP of 0.80, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-2-amino-5-(4-ethynylpiperidin-1-yl)-5-iminopenta-1,3-dien-1-ol;methanamine is sourced from PubChem (CID 178055981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).