(2E,4E)-5-(4-methoxyphenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]deca-2,4-dienamide

C27H36N2O2 — CID 14347399

IUPAC(2E,4E)-5-(4-methoxyphenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]deca-2,4-dienamide
SMILESCCCCC/C(=C\C=C\C(=O)N[C@@H](C)CCCc1cccnc1)c1ccc(OC)cc1
InChIInChI=1S/C27H36N2O2/c1-4-5-6-13-24(25-16-18-26(31-3)19-17-25)14-8-15-27(30)29-22(2)10-7-11-23-12-9-20-28-21-23/h8-9,12,14-22H,4-7,10-11,13H2,1-3H3,(H,29,30)/b15-8+,24-14+/t22-/m0/s1
InChIKeyHLCHRSFXEXAMLU-JFIFMDGXSA-N
MW420.60 g/mol
LogP6.14
Rot. Bonds13

About (2E,4E)-5-(4-methoxyphenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]deca-2,4-dienamide

(2E,4E)-5-(4-methoxyphenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]deca-2,4-dienamide (PubChem CID 14347399) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is (2E,4E)-5-(4-methoxyphenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]deca-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-5-(4-methoxyphenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]deca-2,4-dienamide
PubChem CID14347399
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC Name(2E,4E)-5-(4-methoxyphenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]deca-2,4-dienamide
SMILESCCCCC/C(=C\C=C\C(=O)N[C@@H](C)CCCc1cccnc1)c1ccc(OC)cc1
InChIInChI=1S/C27H36N2O2/c1-4-5-6-13-24(25-16-18-26(31-3)19-17-25)14-8-15-27(30)29-22(2)10-7-11-23-12-9-20-28-21-23/h8-9,12,14-22H,4-7,10-11,13H2,1-3H3,(H,29,30)/b15-8+,24-14+/t22-/m0/s1
InChIKeyHLCHRSFXEXAMLU-JFIFMDGXSA-N
XLogP6.14
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(4-methoxyphenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]deca-2,4-dienamide?
The IUPAC name of (2E,4E)-5-(4-methoxyphenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]deca-2,4-dienamide (CID 14347399) is (2E,4E)-5-(4-methoxyphenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]deca-2,4-dienamide.
What is the SMILES notation for (2E,4E)-5-(4-methoxyphenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]deca-2,4-dienamide?
The canonical SMILES for (2E,4E)-5-(4-methoxyphenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]deca-2,4-dienamide is CCCCC/C(=C\C=C\C(=O)N[C@@H](C)CCCc1cccnc1)c1ccc(OC)cc1.
What is the InChIKey of (2E,4E)-5-(4-methoxyphenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]deca-2,4-dienamide?
The InChIKey is HLCHRSFXEXAMLU-JFIFMDGXSA-N. The full InChI is InChI=1S/C27H36N2O2/c1-4-5-6-13-24(25-16-18-26(31-3)19-17-25)14-8-15-27(30)29-22(2)10-7-11-23-12-9-20-28-21-23/h8-9,12,14-22H,4-7,10-11,13H2,1-3H3,(H,29,30)/b15-8+,24-14+/t22-/m0/s1.
What are the key properties of (2E,4E)-5-(4-methoxyphenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]deca-2,4-dienamide?
(2E,4E)-5-(4-methoxyphenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]deca-2,4-dienamide has a molecular weight of 420.60 g/mol, XLogP of 6.14, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(4-methoxyphenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]deca-2,4-dienamide is sourced from PubChem (CID 14347399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).