4-[[1-[(4-chlorophenyl)methyl]piperidin-4-ylidene]methyl]-N-ethoxycyclohexa-2,4-dien-1-imine

C21H25ClN2O — CID 174413121

IUPAC4-[[1-[(4-chlorophenyl)methyl]piperidin-4-ylidene]methyl]-N-ethoxycyclohexa-2,4-dien-1-imine
SMILESCCON=C1C=CC(C=C2CCN(Cc3ccc(Cl)cc3)CC2)=CC1
InChIInChI=1S/C21H25ClN2O/c1-2-25-23-21-9-5-17(6-10-21)15-18-11-13-24(14-12-18)16-19-3-7-20(22)8-4-19/h3-9,15H,2,10-14,16H2,1H3
InChIKeyILSNXGZTBGDVLA-UHFFFAOYSA-N
MW356.90 g/mol
LogP5.14
Rot. Bonds5

About 4-[[1-[(4-chlorophenyl)methyl]piperidin-4-ylidene]methyl]-N-ethoxycyclohexa-2,4-dien-1-imine

4-[[1-[(4-chlorophenyl)methyl]piperidin-4-ylidene]methyl]-N-ethoxycyclohexa-2,4-dien-1-imine (PubChem CID 174413121) has the molecular formula C21H25ClN2O and a molecular weight of 356.90 g/mol. Its IUPAC name is 4-[[1-[(4-chlorophenyl)methyl]piperidin-4-ylidene]methyl]-N-ethoxycyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Name4-[[1-[(4-chlorophenyl)methyl]piperidin-4-ylidene]methyl]-N-ethoxycyclohexa-2,4-dien-1-imine
PubChem CID174413121
Molecular FormulaC21H25ClN2O
Molecular Weight356.90 g/mol
Exact Mass356.17
IUPAC Name4-[[1-[(4-chlorophenyl)methyl]piperidin-4-ylidene]methyl]-N-ethoxycyclohexa-2,4-dien-1-imine
SMILESCCON=C1C=CC(C=C2CCN(Cc3ccc(Cl)cc3)CC2)=CC1
InChIInChI=1S/C21H25ClN2O/c1-2-25-23-21-9-5-17(6-10-21)15-18-11-13-24(14-12-18)16-19-3-7-20(22)8-4-19/h3-9,15H,2,10-14,16H2,1H3
InChIKeyILSNXGZTBGDVLA-UHFFFAOYSA-N
XLogP5.14
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.90
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-chlorophenyl)methyl]piperidin-4-ylidene]methyl]-N-ethoxycyclohexa-2,4-dien-1-imine?
The IUPAC name of 4-[[1-[(4-chlorophenyl)methyl]piperidin-4-ylidene]methyl]-N-ethoxycyclohexa-2,4-dien-1-imine (CID 174413121) is 4-[[1-[(4-chlorophenyl)methyl]piperidin-4-ylidene]methyl]-N-ethoxycyclohexa-2,4-dien-1-imine.
What is the SMILES notation for 4-[[1-[(4-chlorophenyl)methyl]piperidin-4-ylidene]methyl]-N-ethoxycyclohexa-2,4-dien-1-imine?
The canonical SMILES for 4-[[1-[(4-chlorophenyl)methyl]piperidin-4-ylidene]methyl]-N-ethoxycyclohexa-2,4-dien-1-imine is CCON=C1C=CC(C=C2CCN(Cc3ccc(Cl)cc3)CC2)=CC1.
What is the InChIKey of 4-[[1-[(4-chlorophenyl)methyl]piperidin-4-ylidene]methyl]-N-ethoxycyclohexa-2,4-dien-1-imine?
The InChIKey is ILSNXGZTBGDVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O/c1-2-25-23-21-9-5-17(6-10-21)15-18-11-13-24(14-12-18)16-19-3-7-20(22)8-4-19/h3-9,15H,2,10-14,16H2,1H3.
What are the key properties of 4-[[1-[(4-chlorophenyl)methyl]piperidin-4-ylidene]methyl]-N-ethoxycyclohexa-2,4-dien-1-imine?
4-[[1-[(4-chlorophenyl)methyl]piperidin-4-ylidene]methyl]-N-ethoxycyclohexa-2,4-dien-1-imine has a molecular weight of 356.90 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-chlorophenyl)methyl]piperidin-4-ylidene]methyl]-N-ethoxycyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 174413121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).