(8E)-8-(1-cyclohexa-1,3-dien-1-ylethylidene)-2-ethyl-1,2,5,6-tetrahydroquinazolin-7-imine

C18H23N3 — CID 134426367

IUPAC(8E)-8-(1-cyclohexa-1,3-dien-1-ylethylidene)-2-ethyl-1,2,5,6-tetrahydroquinazolin-7-imine
SMILES[H]/N=C1\CCC2=C(NC(CC)N=C2)\C1=C(\C)C1=CC=CCC1
InChIInChI=1S/C18H23N3/c1-3-16-20-11-14-9-10-15(19)17(18(14)21-16)12(2)13-7-5-4-6-8-13/h4-5,7,11,16,19,21H,3,6,8-10H2,1-2H3/b17-12-,19-15+
InChIKeyMGEABPICSSULEV-KTOVDBTRSA-N
MW281.40 g/mol
LogP4.06
Rot. Bonds2

About (8E)-8-(1-cyclohexa-1,3-dien-1-ylethylidene)-2-ethyl-1,2,5,6-tetrahydroquinazolin-7-imine

(8E)-8-(1-cyclohexa-1,3-dien-1-ylethylidene)-2-ethyl-1,2,5,6-tetrahydroquinazolin-7-imine (PubChem CID 134426367) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is (8E)-8-(1-cyclohexa-1,3-dien-1-ylethylidene)-2-ethyl-1,2,5,6-tetrahydroquinazolin-7-imine.

Molecular Properties

Compound Name(8E)-8-(1-cyclohexa-1,3-dien-1-ylethylidene)-2-ethyl-1,2,5,6-tetrahydroquinazolin-7-imine
PubChem CID134426367
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Name(8E)-8-(1-cyclohexa-1,3-dien-1-ylethylidene)-2-ethyl-1,2,5,6-tetrahydroquinazolin-7-imine
SMILES[H]/N=C1\CCC2=C(NC(CC)N=C2)\C1=C(\C)C1=CC=CCC1
InChIInChI=1S/C18H23N3/c1-3-16-20-11-14-9-10-15(19)17(18(14)21-16)12(2)13-7-5-4-6-8-13/h4-5,7,11,16,19,21H,3,6,8-10H2,1-2H3/b17-12-,19-15+
InChIKeyMGEABPICSSULEV-KTOVDBTRSA-N
XLogP4.06
TPSA48.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8E)-8-(1-cyclohexa-1,3-dien-1-ylethylidene)-2-ethyl-1,2,5,6-tetrahydroquinazolin-7-imine?
The IUPAC name of (8E)-8-(1-cyclohexa-1,3-dien-1-ylethylidene)-2-ethyl-1,2,5,6-tetrahydroquinazolin-7-imine (CID 134426367) is (8E)-8-(1-cyclohexa-1,3-dien-1-ylethylidene)-2-ethyl-1,2,5,6-tetrahydroquinazolin-7-imine.
What is the SMILES notation for (8E)-8-(1-cyclohexa-1,3-dien-1-ylethylidene)-2-ethyl-1,2,5,6-tetrahydroquinazolin-7-imine?
The canonical SMILES for (8E)-8-(1-cyclohexa-1,3-dien-1-ylethylidene)-2-ethyl-1,2,5,6-tetrahydroquinazolin-7-imine is [H]/N=C1\CCC2=C(NC(CC)N=C2)\C1=C(\C)C1=CC=CCC1.
What is the InChIKey of (8E)-8-(1-cyclohexa-1,3-dien-1-ylethylidene)-2-ethyl-1,2,5,6-tetrahydroquinazolin-7-imine?
The InChIKey is MGEABPICSSULEV-KTOVDBTRSA-N. The full InChI is InChI=1S/C18H23N3/c1-3-16-20-11-14-9-10-15(19)17(18(14)21-16)12(2)13-7-5-4-6-8-13/h4-5,7,11,16,19,21H,3,6,8-10H2,1-2H3/b17-12-,19-15+.
What are the key properties of (8E)-8-(1-cyclohexa-1,3-dien-1-ylethylidene)-2-ethyl-1,2,5,6-tetrahydroquinazolin-7-imine?
(8E)-8-(1-cyclohexa-1,3-dien-1-ylethylidene)-2-ethyl-1,2,5,6-tetrahydroquinazolin-7-imine has a molecular weight of 281.40 g/mol, XLogP of 4.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-8-(1-cyclohexa-1,3-dien-1-ylethylidene)-2-ethyl-1,2,5,6-tetrahydroquinazolin-7-imine is sourced from PubChem (CID 134426367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).