1-[4-[4-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone

C18H22N6O — CID 153331068

IUPAC1-[4-[4-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone
SMILES[H]/N=C(C)/C=C\c1ncc(-c2ccnc(N3CCN(C(C)=O)CC3)c2)[nH]1
InChIInChI=1S/C18H22N6O/c1-13(19)3-4-17-21-12-16(22-17)15-5-6-20-18(11-15)24-9-7-23(8-10-24)14(2)25/h3-6,11-12,19H,7-10H2,1-2H3,(H,21,22)/b4-3-,19-13+
InChIKeyHEBZJSXXMLSAKC-MBVPVLJXSA-N
MW338.42 g/mol
LogP2.19
Rot. Bonds4

About 1-[4-[4-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone

1-[4-[4-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 153331068) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 1-[4-[4-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID153331068
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name1-[4-[4-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone
SMILES[H]/N=C(C)/C=C\c1ncc(-c2ccnc(N3CCN(C(C)=O)CC3)c2)[nH]1
InChIInChI=1S/C18H22N6O/c1-13(19)3-4-17-21-12-16(22-17)15-5-6-20-18(11-15)24-9-7-23(8-10-24)14(2)25/h3-6,11-12,19H,7-10H2,1-2H3,(H,21,22)/b4-3-,19-13+
InChIKeyHEBZJSXXMLSAKC-MBVPVLJXSA-N
XLogP2.19
TPSA88.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-1-methylpiperazin-2-yl]methanol
CID 139357877
(Z)-1,1-difluoro-4-[5-[2-(2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)-4-pyridinyl]-1H-imidazol-2-yl]but-3-en-2-imine
CID 139358851
N-[[1-[4-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidin-3-yl]methyl]-N-methylmethanesulfinamide
CID 153330763
1-[4-[2-[2-[[(3Z)-3-amino-5-iminopenta-1,3-dien-2-yl]iminomethyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 153330790
formaldehyde;1-[6-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-methylpiperidin-3-amine;methylsulfanylmethane
CID 153330889
(Z)-4-[5-(6-methylsulfanylpyrimidin-4-yl)-1H-imidazol-2-yl]but-3-en-2-imine
CID 139357791
(Z)-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine
CID 135998230
2-(4-acetylpiperazin-1-yl)pyridine-4-carbonitrile
CID 24710920
(E)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]prop-2-enoic acid
CID 116880951
(Z)-3-[5-(6-piperazin-1-yl-2-pyridinyl)-1H-imidazol-2-yl]-1-pyrrolidin-1-ylprop-2-en-1-imine
CID 146410910
1-(4-acetylpiperazin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 108508501
(E)-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)prop-2-enoic acid
CID 116881016

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone (CID 153331068) is 1-[4-[4-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone is [H]/N=C(C)/C=C\c1ncc(-c2ccnc(N3CCN(C(C)=O)CC3)c2)[nH]1.
What is the InChIKey of 1-[4-[4-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is HEBZJSXXMLSAKC-MBVPVLJXSA-N. The full InChI is InChI=1S/C18H22N6O/c1-13(19)3-4-17-21-12-16(22-17)15-5-6-20-18(11-15)24-9-7-23(8-10-24)14(2)25/h3-6,11-12,19H,7-10H2,1-2H3,(H,21,22)/b4-3-,19-13+.
What are the key properties of 1-[4-[4-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
1-[4-[4-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 338.42 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 153331068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).