(E)-3-(4-methoxyphenyl)-N-[2-oxo-2-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]ethyl]prop-2-enamide

C18H18N4O3 — CID 6882383

IUPAC(E)-3-(4-methoxyphenyl)-N-[2-oxo-2-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]ethyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC(=O)N/N=C/c2cccnc2)cc1
InChIInChI=1S/C18H18N4O3/c1-25-16-7-4-14(5-8-16)6-9-17(23)20-13-18(24)22-21-12-15-3-2-10-19-11-15/h2-12H,13H2,1H3,(H,20,23)(H,22,24)/b9-6+,21-12+
InChIKeyLQDIVMODDNYKGI-XZHCKZKCSA-N
MW338.37 g/mol
LogP1.37
Rot. Bonds7

About (E)-3-(4-methoxyphenyl)-N-[2-oxo-2-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]ethyl]prop-2-enamide

(E)-3-(4-methoxyphenyl)-N-[2-oxo-2-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]ethyl]prop-2-enamide (PubChem CID 6882383) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-[2-oxo-2-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-[2-oxo-2-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]ethyl]prop-2-enamide
PubChem CID6882383
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name(E)-3-(4-methoxyphenyl)-N-[2-oxo-2-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]ethyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC(=O)N/N=C/c2cccnc2)cc1
InChIInChI=1S/C18H18N4O3/c1-25-16-7-4-14(5-8-16)6-9-17(23)20-13-18(24)22-21-12-15-3-2-10-19-11-15/h2-12H,13H2,1H3,(H,20,23)(H,22,24)/b9-6+,21-12+
InChIKeyLQDIVMODDNYKGI-XZHCKZKCSA-N
XLogP1.37
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-N-[2-oxo-2-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-[2-oxo-2-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]ethyl]prop-2-enamide (CID 6882383) is (E)-3-(4-methoxyphenyl)-N-[2-oxo-2-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-[2-oxo-2-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-[2-oxo-2-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]ethyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCC(=O)N/N=C/c2cccnc2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-[2-oxo-2-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]ethyl]prop-2-enamide?
The InChIKey is LQDIVMODDNYKGI-XZHCKZKCSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-25-16-7-4-14(5-8-16)6-9-17(23)20-13-18(24)22-21-12-15-3-2-10-19-11-15/h2-12H,13H2,1H3,(H,20,23)(H,22,24)/b9-6+,21-12+.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-[2-oxo-2-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]ethyl]prop-2-enamide?
(E)-3-(4-methoxyphenyl)-N-[2-oxo-2-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]ethyl]prop-2-enamide has a molecular weight of 338.37 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-[2-oxo-2-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]ethyl]prop-2-enamide is sourced from PubChem (CID 6882383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).