(E)-N-(6-butoxy-1-phenylpyridazin-4-ylidene)but-2-enamide

C18H21N3O2 — CID 21246177

IUPAC(E)-N-(6-butoxy-1-phenylpyridazin-4-ylidene)but-2-enamide
SMILESC/C=C/C(=O)/N=c1\cnn(-c2ccccc2)c(OCCCC)c1
InChIInChI=1S/C18H21N3O2/c1-3-5-12-23-18-13-15(20-17(22)9-4-2)14-19-21(18)16-10-7-6-8-11-16/h4,6-11,13-14H,3,5,12H2,1-2H3/b9-4+,20-15-
InChIKeyAAORSOVJSWGXLC-DGINWBCJSA-N
MW311.39 g/mol
LogP3.05
Rot. Bonds6

About (E)-N-(6-butoxy-1-phenylpyridazin-4-ylidene)but-2-enamide

(E)-N-(6-butoxy-1-phenylpyridazin-4-ylidene)but-2-enamide (PubChem CID 21246177) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is (E)-N-(6-butoxy-1-phenylpyridazin-4-ylidene)but-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-butoxy-1-phenylpyridazin-4-ylidene)but-2-enamide
PubChem CID21246177
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name(E)-N-(6-butoxy-1-phenylpyridazin-4-ylidene)but-2-enamide
SMILESC/C=C/C(=O)/N=c1\cnn(-c2ccccc2)c(OCCCC)c1
InChIInChI=1S/C18H21N3O2/c1-3-5-12-23-18-13-15(20-17(22)9-4-2)14-19-21(18)16-10-7-6-8-11-16/h4,6-11,13-14H,3,5,12H2,1-2H3/b9-4+,20-15-
InChIKeyAAORSOVJSWGXLC-DGINWBCJSA-N
XLogP3.05
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-butoxy-1-phenylpyridazin-4-ylidene)but-2-enamide?
The IUPAC name of (E)-N-(6-butoxy-1-phenylpyridazin-4-ylidene)but-2-enamide (CID 21246177) is (E)-N-(6-butoxy-1-phenylpyridazin-4-ylidene)but-2-enamide.
What is the SMILES notation for (E)-N-(6-butoxy-1-phenylpyridazin-4-ylidene)but-2-enamide?
The canonical SMILES for (E)-N-(6-butoxy-1-phenylpyridazin-4-ylidene)but-2-enamide is C/C=C/C(=O)/N=c1\cnn(-c2ccccc2)c(OCCCC)c1.
What is the InChIKey of (E)-N-(6-butoxy-1-phenylpyridazin-4-ylidene)but-2-enamide?
The InChIKey is AAORSOVJSWGXLC-DGINWBCJSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-3-5-12-23-18-13-15(20-17(22)9-4-2)14-19-21(18)16-10-7-6-8-11-16/h4,6-11,13-14H,3,5,12H2,1-2H3/b9-4+,20-15-.
What are the key properties of (E)-N-(6-butoxy-1-phenylpyridazin-4-ylidene)but-2-enamide?
(E)-N-(6-butoxy-1-phenylpyridazin-4-ylidene)but-2-enamide has a molecular weight of 311.39 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-butoxy-1-phenylpyridazin-4-ylidene)but-2-enamide is sourced from PubChem (CID 21246177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).