(Z)-1-[4-(2,3-dihydro-1-benzofuran-5-yloxy)piperidin-1-yl]-3-(1H-imidazol-2-yl)-2-methylbut-2-en-1-imine

C21H26N4O2 — CID 177020064

IUPAC(Z)-1-[4-(2,3-dihydro-1-benzofuran-5-yloxy)piperidin-1-yl]-3-(1H-imidazol-2-yl)-2-methylbut-2-en-1-imine
SMILES[H]/N=C(C(/C)=C(/C)c1ncc[nH]1)\N1CCC(Oc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C21H26N4O2/c1-14(15(2)21-23-8-9-24-21)20(22)25-10-5-17(6-11-25)27-18-3-4-19-16(13-18)7-12-26-19/h3-4,8-9,13,17,22H,5-7,10-12H2,1-2H3,(H,23,24)/b15-14-,22-20-
InChIKeyOEZCKNHSDMEIEM-INWDZEQJSA-N
MW366.47 g/mol
LogP3.66
Rot. Bonds4

About (Z)-1-[4-(2,3-dihydro-1-benzofuran-5-yloxy)piperidin-1-yl]-3-(1H-imidazol-2-yl)-2-methylbut-2-en-1-imine

(Z)-1-[4-(2,3-dihydro-1-benzofuran-5-yloxy)piperidin-1-yl]-3-(1H-imidazol-2-yl)-2-methylbut-2-en-1-imine (PubChem CID 177020064) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is (Z)-1-[4-(2,3-dihydro-1-benzofuran-5-yloxy)piperidin-1-yl]-3-(1H-imidazol-2-yl)-2-methylbut-2-en-1-imine.

Molecular Properties

Compound Name(Z)-1-[4-(2,3-dihydro-1-benzofuran-5-yloxy)piperidin-1-yl]-3-(1H-imidazol-2-yl)-2-methylbut-2-en-1-imine
PubChem CID177020064
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name(Z)-1-[4-(2,3-dihydro-1-benzofuran-5-yloxy)piperidin-1-yl]-3-(1H-imidazol-2-yl)-2-methylbut-2-en-1-imine
SMILES[H]/N=C(C(/C)=C(/C)c1ncc[nH]1)\N1CCC(Oc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C21H26N4O2/c1-14(15(2)21-23-8-9-24-21)20(22)25-10-5-17(6-11-25)27-18-3-4-19-16(13-18)7-12-26-19/h3-4,8-9,13,17,22H,5-7,10-12H2,1-2H3,(H,23,24)/b15-14-,22-20-
InChIKeyOEZCKNHSDMEIEM-INWDZEQJSA-N
XLogP3.66
TPSA74.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-(2,3-dihydro-1-benzofuran-5-yloxy)piperidin-1-yl]-3-(1H-imidazol-2-yl)-2-methylbut-2-en-1-imine?
The IUPAC name of (Z)-1-[4-(2,3-dihydro-1-benzofuran-5-yloxy)piperidin-1-yl]-3-(1H-imidazol-2-yl)-2-methylbut-2-en-1-imine (CID 177020064) is (Z)-1-[4-(2,3-dihydro-1-benzofuran-5-yloxy)piperidin-1-yl]-3-(1H-imidazol-2-yl)-2-methylbut-2-en-1-imine.
What is the SMILES notation for (Z)-1-[4-(2,3-dihydro-1-benzofuran-5-yloxy)piperidin-1-yl]-3-(1H-imidazol-2-yl)-2-methylbut-2-en-1-imine?
The canonical SMILES for (Z)-1-[4-(2,3-dihydro-1-benzofuran-5-yloxy)piperidin-1-yl]-3-(1H-imidazol-2-yl)-2-methylbut-2-en-1-imine is [H]/N=C(C(/C)=C(/C)c1ncc[nH]1)\N1CCC(Oc2ccc3c(c2)CCO3)CC1.
What is the InChIKey of (Z)-1-[4-(2,3-dihydro-1-benzofuran-5-yloxy)piperidin-1-yl]-3-(1H-imidazol-2-yl)-2-methylbut-2-en-1-imine?
The InChIKey is OEZCKNHSDMEIEM-INWDZEQJSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-14(15(2)21-23-8-9-24-21)20(22)25-10-5-17(6-11-25)27-18-3-4-19-16(13-18)7-12-26-19/h3-4,8-9,13,17,22H,5-7,10-12H2,1-2H3,(H,23,24)/b15-14-,22-20-.
What are the key properties of (Z)-1-[4-(2,3-dihydro-1-benzofuran-5-yloxy)piperidin-1-yl]-3-(1H-imidazol-2-yl)-2-methylbut-2-en-1-imine?
(Z)-1-[4-(2,3-dihydro-1-benzofuran-5-yloxy)piperidin-1-yl]-3-(1H-imidazol-2-yl)-2-methylbut-2-en-1-imine has a molecular weight of 366.47 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-(2,3-dihydro-1-benzofuran-5-yloxy)piperidin-1-yl]-3-(1H-imidazol-2-yl)-2-methylbut-2-en-1-imine is sourced from PubChem (CID 177020064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).