7-(4-ethyl-1,2-dihydropyridin-2-yl)-6-hex-3-en-2-yl-3-[(Z)-3-methylbut-1-enyl]-5,6-dihydro-1-benzofuran-2-amine

C26H36N2O — CID 170133584

IUPAC7-(4-ethyl-1,2-dihydropyridin-2-yl)-6-hex-3-en-2-yl-3-[(Z)-3-methylbut-1-enyl]-5,6-dihydro-1-benzofuran-2-amine
SMILESCCC=CC(C)C1CC=c2c(/C=C\C(C)C)c(N)oc2=C1C1C=C(CC)C=CN1
InChIInChI=1S/C26H36N2O/c1-6-8-9-18(5)20-12-13-21-22(11-10-17(3)4)26(27)29-25(21)24(20)23-16-19(7-2)14-15-28-23/h8-11,13-18,20,23,28H,6-7,12,27H2,1-5H3/b9-8?,11-10-
InChIKeyNTSDTNAULBUZRO-HWDIUJSMSA-N
MW392.59 g/mol
LogP4.91
Rot. Bonds7

About 7-(4-ethyl-1,2-dihydropyridin-2-yl)-6-hex-3-en-2-yl-3-[(Z)-3-methylbut-1-enyl]-5,6-dihydro-1-benzofuran-2-amine

7-(4-ethyl-1,2-dihydropyridin-2-yl)-6-hex-3-en-2-yl-3-[(Z)-3-methylbut-1-enyl]-5,6-dihydro-1-benzofuran-2-amine (PubChem CID 170133584) has the molecular formula C26H36N2O and a molecular weight of 392.59 g/mol. Its IUPAC name is 7-(4-ethyl-1,2-dihydropyridin-2-yl)-6-hex-3-en-2-yl-3-[(Z)-3-methylbut-1-enyl]-5,6-dihydro-1-benzofuran-2-amine.

Molecular Properties

Compound Name7-(4-ethyl-1,2-dihydropyridin-2-yl)-6-hex-3-en-2-yl-3-[(Z)-3-methylbut-1-enyl]-5,6-dihydro-1-benzofuran-2-amine
PubChem CID170133584
Molecular FormulaC26H36N2O
Molecular Weight392.59 g/mol
Exact Mass392.28
IUPAC Name7-(4-ethyl-1,2-dihydropyridin-2-yl)-6-hex-3-en-2-yl-3-[(Z)-3-methylbut-1-enyl]-5,6-dihydro-1-benzofuran-2-amine
SMILESCCC=CC(C)C1CC=c2c(/C=C\C(C)C)c(N)oc2=C1C1C=C(CC)C=CN1
InChIInChI=1S/C26H36N2O/c1-6-8-9-18(5)20-12-13-21-22(11-10-17(3)4)26(27)29-25(21)24(20)23-16-19(7-2)14-15-28-23/h8-11,13-18,20,23,28H,6-7,12,27H2,1-5H3/b9-8?,11-10-
InChIKeyNTSDTNAULBUZRO-HWDIUJSMSA-N
XLogP4.91
TPSA51.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4-ethyl-1,2-dihydropyridin-2-yl)-6-hex-3-en-2-yl-3-[(Z)-3-methylbut-1-enyl]-5,6-dihydro-1-benzofuran-2-amine?
The IUPAC name of 7-(4-ethyl-1,2-dihydropyridin-2-yl)-6-hex-3-en-2-yl-3-[(Z)-3-methylbut-1-enyl]-5,6-dihydro-1-benzofuran-2-amine (CID 170133584) is 7-(4-ethyl-1,2-dihydropyridin-2-yl)-6-hex-3-en-2-yl-3-[(Z)-3-methylbut-1-enyl]-5,6-dihydro-1-benzofuran-2-amine.
What is the SMILES notation for 7-(4-ethyl-1,2-dihydropyridin-2-yl)-6-hex-3-en-2-yl-3-[(Z)-3-methylbut-1-enyl]-5,6-dihydro-1-benzofuran-2-amine?
The canonical SMILES for 7-(4-ethyl-1,2-dihydropyridin-2-yl)-6-hex-3-en-2-yl-3-[(Z)-3-methylbut-1-enyl]-5,6-dihydro-1-benzofuran-2-amine is CCC=CC(C)C1CC=c2c(/C=C\C(C)C)c(N)oc2=C1C1C=C(CC)C=CN1.
What is the InChIKey of 7-(4-ethyl-1,2-dihydropyridin-2-yl)-6-hex-3-en-2-yl-3-[(Z)-3-methylbut-1-enyl]-5,6-dihydro-1-benzofuran-2-amine?
The InChIKey is NTSDTNAULBUZRO-HWDIUJSMSA-N. The full InChI is InChI=1S/C26H36N2O/c1-6-8-9-18(5)20-12-13-21-22(11-10-17(3)4)26(27)29-25(21)24(20)23-16-19(7-2)14-15-28-23/h8-11,13-18,20,23,28H,6-7,12,27H2,1-5H3/b9-8?,11-10-.
What are the key properties of 7-(4-ethyl-1,2-dihydropyridin-2-yl)-6-hex-3-en-2-yl-3-[(Z)-3-methylbut-1-enyl]-5,6-dihydro-1-benzofuran-2-amine?
7-(4-ethyl-1,2-dihydropyridin-2-yl)-6-hex-3-en-2-yl-3-[(Z)-3-methylbut-1-enyl]-5,6-dihydro-1-benzofuran-2-amine has a molecular weight of 392.59 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethyl-1,2-dihydropyridin-2-yl)-6-hex-3-en-2-yl-3-[(Z)-3-methylbut-1-enyl]-5,6-dihydro-1-benzofuran-2-amine is sourced from PubChem (CID 170133584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).