4-[formyl-[(2E)-2-(3-hydroxypropylidene)cyclohexyl]amino]-2-(2-methoxyethoxy)benzamide

C20H28N2O5 — CID 89288679

IUPAC4-[formyl-[(2E)-2-(3-hydroxypropylidene)cyclohexyl]amino]-2-(2-methoxyethoxy)benzamide
SMILESCOCCOc1cc(N(C=O)C2CCCC/C2=C\CCO)ccc1C(N)=O
InChIInChI=1S/C20H28N2O5/c1-26-11-12-27-19-13-16(8-9-17(19)20(21)25)22(14-24)18-7-3-2-5-15(18)6-4-10-23/h6,8-9,13-14,18,23H,2-5,7,10-12H2,1H3,(H2,21,25)/b15-6+
InChIKeyJHRIIEMNIIELBY-GIDUJCDVSA-N
MW376.45 g/mol
LogP2.02
Rot. Bonds10

About 4-[formyl-[(2E)-2-(3-hydroxypropylidene)cyclohexyl]amino]-2-(2-methoxyethoxy)benzamide

4-[formyl-[(2E)-2-(3-hydroxypropylidene)cyclohexyl]amino]-2-(2-methoxyethoxy)benzamide (PubChem CID 89288679) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is 4-[formyl-[(2E)-2-(3-hydroxypropylidene)cyclohexyl]amino]-2-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound Name4-[formyl-[(2E)-2-(3-hydroxypropylidene)cyclohexyl]amino]-2-(2-methoxyethoxy)benzamide
PubChem CID89288679
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name4-[formyl-[(2E)-2-(3-hydroxypropylidene)cyclohexyl]amino]-2-(2-methoxyethoxy)benzamide
SMILESCOCCOc1cc(N(C=O)C2CCCC/C2=C\CCO)ccc1C(N)=O
InChIInChI=1S/C20H28N2O5/c1-26-11-12-27-19-13-16(8-9-17(19)20(21)25)22(14-24)18-7-3-2-5-15(18)6-4-10-23/h6,8-9,13-14,18,23H,2-5,7,10-12H2,1H3,(H2,21,25)/b15-6+
InChIKeyJHRIIEMNIIELBY-GIDUJCDVSA-N
XLogP2.02
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[formyl-[(2E)-2-(3-hydroxypropylidene)cyclohexyl]amino]-2-(2-methoxyethoxy)benzamide?
The IUPAC name of 4-[formyl-[(2E)-2-(3-hydroxypropylidene)cyclohexyl]amino]-2-(2-methoxyethoxy)benzamide (CID 89288679) is 4-[formyl-[(2E)-2-(3-hydroxypropylidene)cyclohexyl]amino]-2-(2-methoxyethoxy)benzamide.
What is the SMILES notation for 4-[formyl-[(2E)-2-(3-hydroxypropylidene)cyclohexyl]amino]-2-(2-methoxyethoxy)benzamide?
The canonical SMILES for 4-[formyl-[(2E)-2-(3-hydroxypropylidene)cyclohexyl]amino]-2-(2-methoxyethoxy)benzamide is COCCOc1cc(N(C=O)C2CCCC/C2=C\CCO)ccc1C(N)=O.
What is the InChIKey of 4-[formyl-[(2E)-2-(3-hydroxypropylidene)cyclohexyl]amino]-2-(2-methoxyethoxy)benzamide?
The InChIKey is JHRIIEMNIIELBY-GIDUJCDVSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-26-11-12-27-19-13-16(8-9-17(19)20(21)25)22(14-24)18-7-3-2-5-15(18)6-4-10-23/h6,8-9,13-14,18,23H,2-5,7,10-12H2,1H3,(H2,21,25)/b15-6+.
What are the key properties of 4-[formyl-[(2E)-2-(3-hydroxypropylidene)cyclohexyl]amino]-2-(2-methoxyethoxy)benzamide?
4-[formyl-[(2E)-2-(3-hydroxypropylidene)cyclohexyl]amino]-2-(2-methoxyethoxy)benzamide has a molecular weight of 376.45 g/mol, XLogP of 2.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[formyl-[(2E)-2-(3-hydroxypropylidene)cyclohexyl]amino]-2-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 89288679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).