[(E)-1-(4-piperidin-1-ylphenyl)ethylideneamino] dodecanoate

C25H40N2O2 — CID 10250414

IUPAC[(E)-1-(4-piperidin-1-ylphenyl)ethylideneamino] dodecanoate
SMILESCCCCCCCCCCCC(=O)O/N=C(\C)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C25H40N2O2/c1-3-4-5-6-7-8-9-10-12-15-25(28)29-26-22(2)23-16-18-24(19-17-23)27-20-13-11-14-21-27/h16-19H,3-15,20-21H2,1-2H3/b26-22+
InChIKeyRGLKTVGGMYAVNF-XTCLZLMSSA-N
MW400.61 g/mol
LogP6.86
Rot. Bonds13

About [(E)-1-(4-piperidin-1-ylphenyl)ethylideneamino] dodecanoate

[(E)-1-(4-piperidin-1-ylphenyl)ethylideneamino] dodecanoate (PubChem CID 10250414) has the molecular formula C25H40N2O2 and a molecular weight of 400.61 g/mol. Its IUPAC name is [(E)-1-(4-piperidin-1-ylphenyl)ethylideneamino] dodecanoate.

Molecular Properties

Compound Name[(E)-1-(4-piperidin-1-ylphenyl)ethylideneamino] dodecanoate
PubChem CID10250414
Molecular FormulaC25H40N2O2
Molecular Weight400.61 g/mol
Exact Mass400.31
IUPAC Name[(E)-1-(4-piperidin-1-ylphenyl)ethylideneamino] dodecanoate
SMILESCCCCCCCCCCCC(=O)O/N=C(\C)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C25H40N2O2/c1-3-4-5-6-7-8-9-10-12-15-25(28)29-26-22(2)23-16-18-24(19-17-23)27-20-13-11-14-21-27/h16-19H,3-15,20-21H2,1-2H3/b26-22+
InChIKeyRGLKTVGGMYAVNF-XTCLZLMSSA-N
XLogP6.86
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate
CID 136672589
hexyl 4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 157055186
pentyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 168747292
(octan-2-ylideneamino) hexanoate
CID 142734724
butyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 129101711
[1-[1-(benzenesulfonyl)pyrrol-3-yl]ethylideneamino] hexanoate
CID 2800100
butyl 4-(4-piperidin-1-ylphenyl)sulfonylbenzoate
CID 21178229
4-(4-hexylpiperazin-1-yl)benzoic acid
CID 167523734
4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid
CID 11058060
4-butoxy-N-(4-piperidin-1-ylphenyl)benzamide
CID 2269315
piperidin-1-yl dodecanoate
CID 56997420
methyl 8-oxo-8-[(2E)-2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]octanoate
CID 23976256

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(4-piperidin-1-ylphenyl)ethylideneamino] dodecanoate?
The IUPAC name of [(E)-1-(4-piperidin-1-ylphenyl)ethylideneamino] dodecanoate (CID 10250414) is [(E)-1-(4-piperidin-1-ylphenyl)ethylideneamino] dodecanoate.
What is the SMILES notation for [(E)-1-(4-piperidin-1-ylphenyl)ethylideneamino] dodecanoate?
The canonical SMILES for [(E)-1-(4-piperidin-1-ylphenyl)ethylideneamino] dodecanoate is CCCCCCCCCCCC(=O)O/N=C(\C)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of [(E)-1-(4-piperidin-1-ylphenyl)ethylideneamino] dodecanoate?
The InChIKey is RGLKTVGGMYAVNF-XTCLZLMSSA-N. The full InChI is InChI=1S/C25H40N2O2/c1-3-4-5-6-7-8-9-10-12-15-25(28)29-26-22(2)23-16-18-24(19-17-23)27-20-13-11-14-21-27/h16-19H,3-15,20-21H2,1-2H3/b26-22+.
What are the key properties of [(E)-1-(4-piperidin-1-ylphenyl)ethylideneamino] dodecanoate?
[(E)-1-(4-piperidin-1-ylphenyl)ethylideneamino] dodecanoate has a molecular weight of 400.61 g/mol, XLogP of 6.86, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(4-piperidin-1-ylphenyl)ethylideneamino] dodecanoate is sourced from PubChem (CID 10250414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).