1-[(2-chloro-4-fluorophenyl)methyl]-N-[1-(4-hydroxyphenyl)ethylideneamino]piperidine-4-carboxamide

C21H23ClFN3O2 — CID 5183602

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-N-[1-(4-hydroxyphenyl)ethylideneamino]piperidine-4-carboxamide
SMILESCC(=NNC(=O)C1CCN(Cc2ccc(F)cc2Cl)CC1)c1ccc(O)cc1
InChIInChI=1S/C21H23ClFN3O2/c1-14(15-3-6-19(27)7-4-15)24-25-21(28)16-8-10-26(11-9-16)13-17-2-5-18(23)12-20(17)22/h2-7,12,16,27H,8-11,13H2,1H3,(H,25,28)
InChIKeyJGWOEAIRLBDYAK-UHFFFAOYSA-N
MW403.89 g/mol
LogP3.94
Rot. Bonds5

About 1-[(2-chloro-4-fluorophenyl)methyl]-N-[1-(4-hydroxyphenyl)ethylideneamino]piperidine-4-carboxamide

1-[(2-chloro-4-fluorophenyl)methyl]-N-[1-(4-hydroxyphenyl)ethylideneamino]piperidine-4-carboxamide (PubChem CID 5183602) has the molecular formula C21H23ClFN3O2 and a molecular weight of 403.89 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-N-[1-(4-hydroxyphenyl)ethylideneamino]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-N-[1-(4-hydroxyphenyl)ethylideneamino]piperidine-4-carboxamide
PubChem CID5183602
Molecular FormulaC21H23ClFN3O2
Molecular Weight403.89 g/mol
Exact Mass403.15
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-N-[1-(4-hydroxyphenyl)ethylideneamino]piperidine-4-carboxamide
SMILESCC(=NNC(=O)C1CCN(Cc2ccc(F)cc2Cl)CC1)c1ccc(O)cc1
InChIInChI=1S/C21H23ClFN3O2/c1-14(15-3-6-19(27)7-4-15)24-25-21(28)16-8-10-26(11-9-16)13-17-2-5-18(23)12-20(17)22/h2-7,12,16,27H,8-11,13H2,1H3,(H,25,28)
InChIKeyJGWOEAIRLBDYAK-UHFFFAOYSA-N
XLogP3.94
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

1-[(2-chloro-4-fluorophenyl)methyl]-N-(1-naphthalen-2-ylethylideneamino)piperidine-4-carboxamide
CID 5183601
1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]piperidine-4-carboxamide
CID 21173316
1-[(2-chlorophenyl)methyl]-N-(1-naphthalen-2-ylethylideneamino)piperidine-4-carboxamide
CID 5179015
N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]cyclopropanecarboxamide
CID 136690060
N-[(Z)-1-(4-fluorophenyl)ethylideneamino]cyclopropanecarboxamide
CID 6078923
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[1-(4-hydroxyphenyl)ethylideneamino]acetamide
CID 3508048
1-[(2-fluorophenyl)methyl]-N-(1-pyridin-4-ylethylideneamino)piperidine-4-carboxamide
CID 5192241
1-[(2-fluorophenyl)methyl]-N-[1-(4-nitrophenyl)ethylideneamino]piperidine-4-carboxamide
CID 5195766
N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]benzamide
CID 33103568
1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]piperidine-4-carboxamide
CID 5454653
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 19291067
N-[(2-chloro-4-fluorophenyl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 3236011

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-N-[1-(4-hydroxyphenyl)ethylideneamino]piperidine-4-carboxamide?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-N-[1-(4-hydroxyphenyl)ethylideneamino]piperidine-4-carboxamide (CID 5183602) is 1-[(2-chloro-4-fluorophenyl)methyl]-N-[1-(4-hydroxyphenyl)ethylideneamino]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-N-[1-(4-hydroxyphenyl)ethylideneamino]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-N-[1-(4-hydroxyphenyl)ethylideneamino]piperidine-4-carboxamide is CC(=NNC(=O)C1CCN(Cc2ccc(F)cc2Cl)CC1)c1ccc(O)cc1.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-N-[1-(4-hydroxyphenyl)ethylideneamino]piperidine-4-carboxamide?
The InChIKey is JGWOEAIRLBDYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O2/c1-14(15-3-6-19(27)7-4-15)24-25-21(28)16-8-10-26(11-9-16)13-17-2-5-18(23)12-20(17)22/h2-7,12,16,27H,8-11,13H2,1H3,(H,25,28).
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-N-[1-(4-hydroxyphenyl)ethylideneamino]piperidine-4-carboxamide?
1-[(2-chloro-4-fluorophenyl)methyl]-N-[1-(4-hydroxyphenyl)ethylideneamino]piperidine-4-carboxamide has a molecular weight of 403.89 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methyl]-N-[1-(4-hydroxyphenyl)ethylideneamino]piperidine-4-carboxamide is sourced from PubChem (CID 5183602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).