2-(1-benzylpiperidin-4-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide

C24H29N3O2 — CID 135875957

IUPAC2-(1-benzylpiperidin-4-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
SMILESC=CCc1cccc(/C=N/NC(=O)CC2CCN(Cc3ccccc3)CC2)c1O
InChIInChI=1S/C24H29N3O2/c1-2-7-21-10-6-11-22(24(21)29)17-25-26-23(28)16-19-12-14-27(15-13-19)18-20-8-4-3-5-9-20/h2-6,8-11,17,19,29H,1,7,12-16,18H2,(H,26,28)/b25-17+
InChIKeyUJJFONHORCSESE-KOEQRZSOSA-N
MW391.52 g/mol
LogP3.87
Rot. Bonds8

About 2-(1-benzylpiperidin-4-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide

2-(1-benzylpiperidin-4-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (PubChem CID 135875957) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 2-(1-benzylpiperidin-4-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1-benzylpiperidin-4-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
PubChem CID135875957
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name2-(1-benzylpiperidin-4-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
SMILESC=CCc1cccc(/C=N/NC(=O)CC2CCN(Cc3ccccc3)CC2)c1O
InChIInChI=1S/C24H29N3O2/c1-2-7-21-10-6-11-22(24(21)29)17-25-26-23(28)16-19-12-14-27(15-13-19)18-20-8-4-3-5-9-20/h2-6,8-11,17,19,29H,1,7,12-16,18H2,(H,26,28)/b25-17+
InChIKeyUJJFONHORCSESE-KOEQRZSOSA-N
XLogP3.87
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.87
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 135421197
CID 135421197
CID 135501892
CID 135501892
CID 135457726
CID 135457726
CID 135401421
CID 135401421
CID 1185541
CID 1185541
CID 135875939
CID 135875939
CID 135875948
CID 135875948
CID 135875949
CID 135875949
CID 135875950
CID 135875950
CID 136510216
CID 136510216
CID 136510220
CID 136510220
CID 136268305
CID 136268305

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpiperidin-4-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1-benzylpiperidin-4-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (CID 135875957) is 2-(1-benzylpiperidin-4-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1-benzylpiperidin-4-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1-benzylpiperidin-4-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide is C=CCc1cccc(/C=N/NC(=O)CC2CCN(Cc3ccccc3)CC2)c1O.
What is the InChIKey of 2-(1-benzylpiperidin-4-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
The InChIKey is UJJFONHORCSESE-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-2-7-21-10-6-11-22(24(21)29)17-25-26-23(28)16-19-12-14-27(15-13-19)18-20-8-4-3-5-9-20/h2-6,8-11,17,19,29H,1,7,12-16,18H2,(H,26,28)/b25-17+.
What are the key properties of 2-(1-benzylpiperidin-4-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
2-(1-benzylpiperidin-4-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide has a molecular weight of 391.52 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpiperidin-4-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135875957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).