1-[4-(2-ethyl-3-methylidene-2H-pyridin-4-yl)cyclohexa-1,3-dien-1-yl]propan-2-imine

C17H22N2 — CID 174246384

IUPAC1-[4-(2-ethyl-3-methylidene-2H-pyridin-4-yl)cyclohexa-1,3-dien-1-yl]propan-2-imine
SMILES[H]/N=C(\C)CC1=CC=C(C2=CC=NC(CC)C2=C)CC1
InChIInChI=1S/C17H22N2/c1-4-17-13(3)16(9-10-19-17)15-7-5-14(6-8-15)11-12(2)18/h5,7,9-10,17-18H,3-4,6,8,11H2,1-2H3/b18-12+
InChIKeyVHJXEFAGBDQHHB-LDADJPATSA-N
MW254.38 g/mol
LogP4.41
Rot. Bonds4

About 1-[4-(2-ethyl-3-methylidene-2H-pyridin-4-yl)cyclohexa-1,3-dien-1-yl]propan-2-imine

1-[4-(2-ethyl-3-methylidene-2H-pyridin-4-yl)cyclohexa-1,3-dien-1-yl]propan-2-imine (PubChem CID 174246384) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 1-[4-(2-ethyl-3-methylidene-2H-pyridin-4-yl)cyclohexa-1,3-dien-1-yl]propan-2-imine.

Molecular Properties

Compound Name1-[4-(2-ethyl-3-methylidene-2H-pyridin-4-yl)cyclohexa-1,3-dien-1-yl]propan-2-imine
PubChem CID174246384
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name1-[4-(2-ethyl-3-methylidene-2H-pyridin-4-yl)cyclohexa-1,3-dien-1-yl]propan-2-imine
SMILES[H]/N=C(\C)CC1=CC=C(C2=CC=NC(CC)C2=C)CC1
InChIInChI=1S/C17H22N2/c1-4-17-13(3)16(9-10-19-17)15-7-5-14(6-8-15)11-12(2)18/h5,7,9-10,17-18H,3-4,6,8,11H2,1-2H3/b18-12+
InChIKeyVHJXEFAGBDQHHB-LDADJPATSA-N
XLogP4.41
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-[4-(2-ethyl-3-methylidene-2H-pyridin-4-yl)cyclohexa-1,3-dien-1-yl]propan-2-imine?
The IUPAC name of 1-[4-(2-ethyl-3-methylidene-2H-pyridin-4-yl)cyclohexa-1,3-dien-1-yl]propan-2-imine (CID 174246384) is 1-[4-(2-ethyl-3-methylidene-2H-pyridin-4-yl)cyclohexa-1,3-dien-1-yl]propan-2-imine.
What is the SMILES notation for 1-[4-(2-ethyl-3-methylidene-2H-pyridin-4-yl)cyclohexa-1,3-dien-1-yl]propan-2-imine?
The canonical SMILES for 1-[4-(2-ethyl-3-methylidene-2H-pyridin-4-yl)cyclohexa-1,3-dien-1-yl]propan-2-imine is [H]/N=C(\C)CC1=CC=C(C2=CC=NC(CC)C2=C)CC1.
What is the InChIKey of 1-[4-(2-ethyl-3-methylidene-2H-pyridin-4-yl)cyclohexa-1,3-dien-1-yl]propan-2-imine?
The InChIKey is VHJXEFAGBDQHHB-LDADJPATSA-N. The full InChI is InChI=1S/C17H22N2/c1-4-17-13(3)16(9-10-19-17)15-7-5-14(6-8-15)11-12(2)18/h5,7,9-10,17-18H,3-4,6,8,11H2,1-2H3/b18-12+.
What are the key properties of 1-[4-(2-ethyl-3-methylidene-2H-pyridin-4-yl)cyclohexa-1,3-dien-1-yl]propan-2-imine?
1-[4-(2-ethyl-3-methylidene-2H-pyridin-4-yl)cyclohexa-1,3-dien-1-yl]propan-2-imine has a molecular weight of 254.38 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethyl-3-methylidene-2H-pyridin-4-yl)cyclohexa-1,3-dien-1-yl]propan-2-imine is sourced from PubChem (CID 174246384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).