4-[[[(E)-1-(benzylamino)-2-(4-oxo-1H-pyridin-3-yl)ethenyl]amino]methyl]cyclohexane-1-carbaldehyde

C22H27N3O2 — CID 126634252

IUPAC4-[[[(E)-1-(benzylamino)-2-(4-oxo-1H-pyridin-3-yl)ethenyl]amino]methyl]cyclohexane-1-carbaldehyde
SMILESO=CC1CCC(CN/C(=C\c2c[nH]ccc2=O)NCc2ccccc2)CC1
InChIInChI=1S/C22H27N3O2/c26-16-19-8-6-18(7-9-19)14-25-22(12-20-15-23-11-10-21(20)27)24-13-17-4-2-1-3-5-17/h1-5,10-12,15-16,18-19,24-25H,6-9,13-14H2,(H,23,27)/b22-12-
InChIKeyJGOUTFUBWMROIC-UUYOSTAYSA-N
MW365.48 g/mol
LogP3.06
Rot. Bonds8

About 4-[[[(E)-1-(benzylamino)-2-(4-oxo-1H-pyridin-3-yl)ethenyl]amino]methyl]cyclohexane-1-carbaldehyde

4-[[[(E)-1-(benzylamino)-2-(4-oxo-1H-pyridin-3-yl)ethenyl]amino]methyl]cyclohexane-1-carbaldehyde (PubChem CID 126634252) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 4-[[[(E)-1-(benzylamino)-2-(4-oxo-1H-pyridin-3-yl)ethenyl]amino]methyl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[[[(E)-1-(benzylamino)-2-(4-oxo-1H-pyridin-3-yl)ethenyl]amino]methyl]cyclohexane-1-carbaldehyde
PubChem CID126634252
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name4-[[[(E)-1-(benzylamino)-2-(4-oxo-1H-pyridin-3-yl)ethenyl]amino]methyl]cyclohexane-1-carbaldehyde
SMILESO=CC1CCC(CN/C(=C\c2c[nH]ccc2=O)NCc2ccccc2)CC1
InChIInChI=1S/C22H27N3O2/c26-16-19-8-6-18(7-9-19)14-25-22(12-20-15-23-11-10-21(20)27)24-13-17-4-2-1-3-5-17/h1-5,10-12,15-16,18-19,24-25H,6-9,13-14H2,(H,23,27)/b22-12-
InChIKeyJGOUTFUBWMROIC-UUYOSTAYSA-N
XLogP3.06
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(E)-1-(benzylamino)-2-(4-oxo-1H-pyridin-3-yl)ethenyl]amino]methyl]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[[[(E)-1-(benzylamino)-2-(4-oxo-1H-pyridin-3-yl)ethenyl]amino]methyl]cyclohexane-1-carbaldehyde (CID 126634252) is 4-[[[(E)-1-(benzylamino)-2-(4-oxo-1H-pyridin-3-yl)ethenyl]amino]methyl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[[[(E)-1-(benzylamino)-2-(4-oxo-1H-pyridin-3-yl)ethenyl]amino]methyl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[[[(E)-1-(benzylamino)-2-(4-oxo-1H-pyridin-3-yl)ethenyl]amino]methyl]cyclohexane-1-carbaldehyde is O=CC1CCC(CN/C(=C\c2c[nH]ccc2=O)NCc2ccccc2)CC1.
What is the InChIKey of 4-[[[(E)-1-(benzylamino)-2-(4-oxo-1H-pyridin-3-yl)ethenyl]amino]methyl]cyclohexane-1-carbaldehyde?
The InChIKey is JGOUTFUBWMROIC-UUYOSTAYSA-N. The full InChI is InChI=1S/C22H27N3O2/c26-16-19-8-6-18(7-9-19)14-25-22(12-20-15-23-11-10-21(20)27)24-13-17-4-2-1-3-5-17/h1-5,10-12,15-16,18-19,24-25H,6-9,13-14H2,(H,23,27)/b22-12-.
What are the key properties of 4-[[[(E)-1-(benzylamino)-2-(4-oxo-1H-pyridin-3-yl)ethenyl]amino]methyl]cyclohexane-1-carbaldehyde?
4-[[[(E)-1-(benzylamino)-2-(4-oxo-1H-pyridin-3-yl)ethenyl]amino]methyl]cyclohexane-1-carbaldehyde has a molecular weight of 365.48 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(E)-1-(benzylamino)-2-(4-oxo-1H-pyridin-3-yl)ethenyl]amino]methyl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 126634252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).