2-(4-benzylpiperidin-1-yl)-N-[(E)-(3-ethyl-2-hydroxyphenyl)methylideneamino]acetamide

C23H29N3O2 — CID 137379899

IUPAC2-(4-benzylpiperidin-1-yl)-N-[(E)-(3-ethyl-2-hydroxyphenyl)methylideneamino]acetamide
SMILESCCc1cccc(/C=N/NC(=O)CN2CCC(Cc3ccccc3)CC2)c1O
InChIInChI=1S/C23H29N3O2/c1-2-20-9-6-10-21(23(20)28)16-24-25-22(27)17-26-13-11-19(12-14-26)15-18-7-4-3-5-8-18/h3-10,16,19,28H,2,11-15,17H2,1H3,(H,25,27)/b24-16+
InChIKeyPQRKSWINADVFBD-LFVJCYFKSA-N
MW379.50 g/mol
LogP3.36
Rot. Bonds7

About 2-(4-benzylpiperidin-1-yl)-N-[(E)-(3-ethyl-2-hydroxyphenyl)methylideneamino]acetamide

2-(4-benzylpiperidin-1-yl)-N-[(E)-(3-ethyl-2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 137379899) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-N-[(E)-(3-ethyl-2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-N-[(E)-(3-ethyl-2-hydroxyphenyl)methylideneamino]acetamide
PubChem CID137379899
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name2-(4-benzylpiperidin-1-yl)-N-[(E)-(3-ethyl-2-hydroxyphenyl)methylideneamino]acetamide
SMILESCCc1cccc(/C=N/NC(=O)CN2CCC(Cc3ccccc3)CC2)c1O
InChIInChI=1S/C23H29N3O2/c1-2-20-9-6-10-21(23(20)28)16-24-25-22(27)17-26-13-11-19(12-14-26)15-18-7-4-3-5-8-18/h3-10,16,19,28H,2,11-15,17H2,1H3,(H,25,27)/b24-16+
InChIKeyPQRKSWINADVFBD-LFVJCYFKSA-N
XLogP3.36
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 2-(4-benzylpiperidin-1-yl)-N-[(E)-(3-ethyl-2-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-N-[(E)-(3-ethyl-2-hydroxyphenyl)methylideneamino]acetamide (CID 137379899) is 2-(4-benzylpiperidin-1-yl)-N-[(E)-(3-ethyl-2-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-N-[(E)-(3-ethyl-2-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-N-[(E)-(3-ethyl-2-hydroxyphenyl)methylideneamino]acetamide is CCc1cccc(/C=N/NC(=O)CN2CCC(Cc3ccccc3)CC2)c1O.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-N-[(E)-(3-ethyl-2-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is PQRKSWINADVFBD-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-2-20-9-6-10-21(23(20)28)16-24-25-22(27)17-26-13-11-19(12-14-26)15-18-7-4-3-5-8-18/h3-10,16,19,28H,2,11-15,17H2,1H3,(H,25,27)/b24-16+.
What are the key properties of 2-(4-benzylpiperidin-1-yl)-N-[(E)-(3-ethyl-2-hydroxyphenyl)methylideneamino]acetamide?
2-(4-benzylpiperidin-1-yl)-N-[(E)-(3-ethyl-2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 379.50 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-N-[(E)-(3-ethyl-2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 137379899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).