N'-[(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoyl]pyridine-4-carbohydrazide

C25H29N3O3 — CID 51350003

IUPACN'-[(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoyl]pyridine-4-carbohydrazide
SMILESCC(C)=CCC/C(C)=C/COc1ccc(/C=C/C(=O)NNC(=O)c2ccncc2)cc1
InChIInChI=1S/C25H29N3O3/c1-19(2)5-4-6-20(3)15-18-31-23-10-7-21(8-11-23)9-12-24(29)27-28-25(30)22-13-16-26-17-14-22/h5,7-17H,4,6,18H2,1-3H3,(H,27,29)(H,28,30)/b12-9+,20-15+
InChIKeyLKXJZLZVZJVMMK-NSWHACQGSA-N
MW419.53 g/mol
LogP4.63
Rot. Bonds9

About N'-[(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoyl]pyridine-4-carbohydrazide

N'-[(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoyl]pyridine-4-carbohydrazide (PubChem CID 51350003) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is N'-[(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoyl]pyridine-4-carbohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoyl]pyridine-4-carbohydrazide
PubChem CID51350003
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC NameN'-[(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoyl]pyridine-4-carbohydrazide
SMILESCC(C)=CCC/C(C)=C/COc1ccc(/C=C/C(=O)NNC(=O)c2ccncc2)cc1
InChIInChI=1S/C25H29N3O3/c1-19(2)5-4-6-20(3)15-18-31-23-10-7-21(8-11-23)9-12-24(29)27-28-25(30)22-13-16-26-17-14-22/h5,7-17H,4,6,18H2,1-3H3,(H,27,29)(H,28,30)/b12-9+,20-15+
InChIKeyLKXJZLZVZJVMMK-NSWHACQGSA-N
XLogP4.63
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid
CID 54274018
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-(2-pyridin-2-ylethyl)benzamide
CID 15434237
1-tert-butyl-4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]benzene
CID 5383734
[(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 5373772
methyl 4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzoate
CID 21406094
N-[1,3-bis(ethylamino)propan-2-yl]-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzamide
CID 10431179
N'-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-prop-2-enoxybenzohydrazide
CID 6232483
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(3,7-dimethylocta-2,6-dienoxy)benzamide
CID 90738229
(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
CID 29017813
ethyl (Z)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-methylprop-2-enoate
CID 168749356
1-(3,7-dimethylocta-2,6-dienoxy)-4-ethylbenzene
CID 54241821
4-methyl-N'-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]benzohydrazide
CID 22831284

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoyl]pyridine-4-carbohydrazide?
The IUPAC name of N'-[(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoyl]pyridine-4-carbohydrazide (CID 51350003) is N'-[(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoyl]pyridine-4-carbohydrazide.
What is the SMILES notation for N'-[(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoyl]pyridine-4-carbohydrazide?
The canonical SMILES for N'-[(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoyl]pyridine-4-carbohydrazide is CC(C)=CCC/C(C)=C/COc1ccc(/C=C/C(=O)NNC(=O)c2ccncc2)cc1.
What is the InChIKey of N'-[(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoyl]pyridine-4-carbohydrazide?
The InChIKey is LKXJZLZVZJVMMK-NSWHACQGSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-19(2)5-4-6-20(3)15-18-31-23-10-7-21(8-11-23)9-12-24(29)27-28-25(30)22-13-16-26-17-14-22/h5,7-17H,4,6,18H2,1-3H3,(H,27,29)(H,28,30)/b12-9+,20-15+.
What are the key properties of N'-[(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoyl]pyridine-4-carbohydrazide?
N'-[(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoyl]pyridine-4-carbohydrazide has a molecular weight of 419.53 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoyl]pyridine-4-carbohydrazide is sourced from PubChem (CID 51350003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).