(3R,5R)-5-[2-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid

C17H25N3O5 — CID 155519191

IUPAC(3R,5R)-5-[2-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid
SMILESCOc1cc(/C=N/NCC[C@@H]2CNC[C@H](C(=O)O)C2)cc(OC)c1O
InChIInChI=1S/C17H25N3O5/c1-24-14-6-12(7-15(25-2)16(14)21)9-20-19-4-3-11-5-13(17(22)23)10-18-8-11/h6-7,9,11,13,18-19,21H,3-5,8,10H2,1-2H3,(H,22,23)/b20-9+/t11-,13+/m0/s1
InChIKeyDHKWXJZCXCONED-XFJWAVFQSA-N
MW351.40 g/mol
LogP1.03
Rot. Bonds8

About (3R,5R)-5-[2-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid

(3R,5R)-5-[2-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid (PubChem CID 155519191) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is (3R,5R)-5-[2-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5R)-5-[2-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid
PubChem CID155519191
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name(3R,5R)-5-[2-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid
SMILESCOc1cc(/C=N/NCC[C@@H]2CNC[C@H](C(=O)O)C2)cc(OC)c1O
InChIInChI=1S/C17H25N3O5/c1-24-14-6-12(7-15(25-2)16(14)21)9-20-19-4-3-11-5-13(17(22)23)10-18-8-11/h6-7,9,11,13,18-19,21H,3-5,8,10H2,1-2H3,(H,22,23)/b20-9+/t11-,13+/m0/s1
InChIKeyDHKWXJZCXCONED-XFJWAVFQSA-N
XLogP1.03
TPSA112.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(4-hydroxy-3,5-dimethoxybenzylidene)-3-(4-methyl-1-piperazinyl)propanohydrazide
CID 135478400
1-(2-((3,4,5-Trimethoxybenzylidene)amino)ethyl)piperidine-3-carboxylic acid
CID 132276866
1-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]piperidine-2-carboxylic acid
CID 142844626
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide
CID 1376729
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]dodecanamide
CID 3519742
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]nonanamide
CID 3559237
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]octanamide
CID 3693196
N,N'-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]pentanediamide
CID 3704714
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]heptanamide
CID 3761936
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]undecanamide
CID 4077322
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]pentanamide
CID 4091101
N,N'-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]hexanediamide
CID 4431098

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[2-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,5R)-5-[2-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid (CID 155519191) is (3R,5R)-5-[2-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5R)-5-[2-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5R)-5-[2-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid is COc1cc(/C=N/NCC[C@@H]2CNC[C@H](C(=O)O)C2)cc(OC)c1O.
What is the InChIKey of (3R,5R)-5-[2-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid?
The InChIKey is DHKWXJZCXCONED-XFJWAVFQSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-24-14-6-12(7-15(25-2)16(14)21)9-20-19-4-3-11-5-13(17(22)23)10-18-8-11/h6-7,9,11,13,18-19,21H,3-5,8,10H2,1-2H3,(H,22,23)/b20-9+/t11-,13+/m0/s1.
What are the key properties of (3R,5R)-5-[2-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid?
(3R,5R)-5-[2-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid has a molecular weight of 351.40 g/mol, XLogP of 1.03, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-[2-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155519191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).