2-(1-benzylpiperidin-4-yl)-N-[(E)-(6-hydroxy-5-prop-2-enylcyclohexa-1,5-dien-3-yn-1-yl)methylideneamino]acetamide

C24H27N3O2 — CID 129055340

IUPAC2-(1-benzylpiperidin-4-yl)-N-[(E)-(6-hydroxy-5-prop-2-enylcyclohexa-1,5-dien-3-yn-1-yl)methylideneamino]acetamide
SMILESC=CCc1c#ccc(/C=N/NC(=O)CC2CCN(Cc3ccccc3)CC2)c1O
InChIInChI=1S/C24H27N3O2/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/h2-5,8-9,11,17,19,29H,1,7,12-16,18H2,(H,26,28)/b25-17+
InChIKeyOOELSDYEBJOYPD-KOEQRZSOSA-N
MW389.50 g/mol
LogP3.47
Rot. Bonds8

About 2-(1-benzylpiperidin-4-yl)-N-[(E)-(6-hydroxy-5-prop-2-enylcyclohexa-1,5-dien-3-yn-1-yl)methylideneamino]acetamide

2-(1-benzylpiperidin-4-yl)-N-[(E)-(6-hydroxy-5-prop-2-enylcyclohexa-1,5-dien-3-yn-1-yl)methylideneamino]acetamide (PubChem CID 129055340) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-(1-benzylpiperidin-4-yl)-N-[(E)-(6-hydroxy-5-prop-2-enylcyclohexa-1,5-dien-3-yn-1-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1-benzylpiperidin-4-yl)-N-[(E)-(6-hydroxy-5-prop-2-enylcyclohexa-1,5-dien-3-yn-1-yl)methylideneamino]acetamide
PubChem CID129055340
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name2-(1-benzylpiperidin-4-yl)-N-[(E)-(6-hydroxy-5-prop-2-enylcyclohexa-1,5-dien-3-yn-1-yl)methylideneamino]acetamide
SMILESC=CCc1c#ccc(/C=N/NC(=O)CC2CCN(Cc3ccccc3)CC2)c1O
InChIInChI=1S/C24H27N3O2/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/h2-5,8-9,11,17,19,29H,1,7,12-16,18H2,(H,26,28)/b25-17+
InChIKeyOOELSDYEBJOYPD-KOEQRZSOSA-N
XLogP3.47
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

Pac-1
CID 135421197
(E)-2-(4-benzylpiperazin-1-yl)-N'-(2-hydroxybenzylidene)acetohydrazide
CID 135501892
N'-(3-allyl-2-hydroxybenzylidene)-2-(4-benzyl-1-piperazinyl)acetohydrazide
CID 135457726
N-benzyl-4-[2-(2-hydroxybenzylidene)hydrazino]-4-oxobutanamide
CID 135401421
N'-[(6-oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide
CID 1185541
2-(4-benzylpiperazin-1-yl)-N-[(E)-[2-hydroxy-3,5-bis(prop-2-enyl)phenyl]methylideneamino]acetamide
CID 135875939
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 135875948
2-(4-benzylpiperidin-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 135875949
tert-butyl 4-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate
CID 135875950
2-(1-benzylpiperidin-4-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 135875957
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 136510216
2-(4-benzoylpiperazin-1-yl)-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 136510220

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpiperidin-4-yl)-N-[(E)-(6-hydroxy-5-prop-2-enylcyclohexa-1,5-dien-3-yn-1-yl)methylideneamino]acetamide?
The IUPAC name of 2-(1-benzylpiperidin-4-yl)-N-[(E)-(6-hydroxy-5-prop-2-enylcyclohexa-1,5-dien-3-yn-1-yl)methylideneamino]acetamide (CID 129055340) is 2-(1-benzylpiperidin-4-yl)-N-[(E)-(6-hydroxy-5-prop-2-enylcyclohexa-1,5-dien-3-yn-1-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1-benzylpiperidin-4-yl)-N-[(E)-(6-hydroxy-5-prop-2-enylcyclohexa-1,5-dien-3-yn-1-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(1-benzylpiperidin-4-yl)-N-[(E)-(6-hydroxy-5-prop-2-enylcyclohexa-1,5-dien-3-yn-1-yl)methylideneamino]acetamide is C=CCc1c#ccc(/C=N/NC(=O)CC2CCN(Cc3ccccc3)CC2)c1O.
What is the InChIKey of 2-(1-benzylpiperidin-4-yl)-N-[(E)-(6-hydroxy-5-prop-2-enylcyclohexa-1,5-dien-3-yn-1-yl)methylideneamino]acetamide?
The InChIKey is OOELSDYEBJOYPD-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H27N3O2/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/h2-5,8-9,11,17,19,29H,1,7,12-16,18H2,(H,26,28)/b25-17+.
What are the key properties of 2-(1-benzylpiperidin-4-yl)-N-[(E)-(6-hydroxy-5-prop-2-enylcyclohexa-1,5-dien-3-yn-1-yl)methylideneamino]acetamide?
2-(1-benzylpiperidin-4-yl)-N-[(E)-(6-hydroxy-5-prop-2-enylcyclohexa-1,5-dien-3-yn-1-yl)methylideneamino]acetamide has a molecular weight of 389.50 g/mol, XLogP of 3.47, 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)-(6-hydroxy-5-prop-2-enylcyclohexa-1,5-dien-3-yn-1-yl)methylideneamino]acetamide is sourced from PubChem (CID 129055340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).