2-[4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]benzaldehyde

C18H22N2O3 — CID 170281741

IUPAC2-[4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]benzaldehyde
SMILESCN(C)CC/N=C/C1=C(O)CC(c2ccccc2C=O)CC1=O
InChIInChI=1S/C18H22N2O3/c1-20(2)8-7-19-11-16-17(22)9-14(10-18(16)23)15-6-4-3-5-13(15)12-21/h3-6,11-12,14,22H,7-10H2,1-2H3/b19-11+
InChIKeyNMWKZCZDJHIJOQ-YBFXNURJSA-N
MW314.39 g/mol
LogP2.39
Rot. Bonds6

About 2-[4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]benzaldehyde

2-[4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]benzaldehyde (PubChem CID 170281741) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]benzaldehyde.

Molecular Properties

Compound Name2-[4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]benzaldehyde
PubChem CID170281741
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name2-[4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]benzaldehyde
SMILESCN(C)CC/N=C/C1=C(O)CC(c2ccccc2C=O)CC1=O
InChIInChI=1S/C18H22N2O3/c1-20(2)8-7-19-11-16-17(22)9-14(10-18(16)23)15-6-4-3-5-13(15)12-21/h3-6,11-12,14,22H,7-10H2,1-2H3/b19-11+
InChIKeyNMWKZCZDJHIJOQ-YBFXNURJSA-N
XLogP2.39
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]benzaldehyde?
The IUPAC name of 2-[4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]benzaldehyde (CID 170281741) is 2-[4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]benzaldehyde.
What is the SMILES notation for 2-[4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]benzaldehyde?
The canonical SMILES for 2-[4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]benzaldehyde is CN(C)CC/N=C/C1=C(O)CC(c2ccccc2C=O)CC1=O.
What is the InChIKey of 2-[4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]benzaldehyde?
The InChIKey is NMWKZCZDJHIJOQ-YBFXNURJSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-20(2)8-7-19-11-16-17(22)9-14(10-18(16)23)15-6-4-3-5-13(15)12-21/h3-6,11-12,14,22H,7-10H2,1-2H3/b19-11+.
What are the key properties of 2-[4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]benzaldehyde?
2-[4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]benzaldehyde has a molecular weight of 314.39 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]benzaldehyde is sourced from PubChem (CID 170281741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).