1-(6-butoxy-1-phenylpyridazin-4-ylidene)-3-propan-2-ylurea

C18H24N4O2 — CID 54231979

IUPAC1-(6-butoxy-1-phenylpyridazin-4-ylidene)-3-propan-2-ylurea
SMILESCCCCOc1cc(=NC(=O)NC(C)C)cnn1-c1ccccc1
InChIInChI=1S/C18H24N4O2/c1-4-5-11-24-17-12-15(21-18(23)20-14(2)3)13-19-22(17)16-9-7-6-8-10-16/h6-10,12-14H,4-5,11H2,1-3H3,(H,20,23)
InChIKeyQJXUAYSASDEFRN-UHFFFAOYSA-N
MW328.42 g/mol
LogP3.07
Rot. Bonds6

About 1-(6-butoxy-1-phenylpyridazin-4-ylidene)-3-propan-2-ylurea

1-(6-butoxy-1-phenylpyridazin-4-ylidene)-3-propan-2-ylurea (PubChem CID 54231979) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 1-(6-butoxy-1-phenylpyridazin-4-ylidene)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(6-butoxy-1-phenylpyridazin-4-ylidene)-3-propan-2-ylurea
PubChem CID54231979
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name1-(6-butoxy-1-phenylpyridazin-4-ylidene)-3-propan-2-ylurea
SMILESCCCCOc1cc(=NC(=O)NC(C)C)cnn1-c1ccccc1
InChIInChI=1S/C18H24N4O2/c1-4-5-11-24-17-12-15(21-18(23)20-14(2)3)13-19-22(17)16-9-7-6-8-10-16/h6-10,12-14H,4-5,11H2,1-3H3,(H,20,23)
InChIKeyQJXUAYSASDEFRN-UHFFFAOYSA-N
XLogP3.07
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-butoxy-1-phenylpyridazin-4-ylidene)-3-propan-2-ylurea?
The IUPAC name of 1-(6-butoxy-1-phenylpyridazin-4-ylidene)-3-propan-2-ylurea (CID 54231979) is 1-(6-butoxy-1-phenylpyridazin-4-ylidene)-3-propan-2-ylurea.
What is the SMILES notation for 1-(6-butoxy-1-phenylpyridazin-4-ylidene)-3-propan-2-ylurea?
The canonical SMILES for 1-(6-butoxy-1-phenylpyridazin-4-ylidene)-3-propan-2-ylurea is CCCCOc1cc(=NC(=O)NC(C)C)cnn1-c1ccccc1.
What is the InChIKey of 1-(6-butoxy-1-phenylpyridazin-4-ylidene)-3-propan-2-ylurea?
The InChIKey is QJXUAYSASDEFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-4-5-11-24-17-12-15(21-18(23)20-14(2)3)13-19-22(17)16-9-7-6-8-10-16/h6-10,12-14H,4-5,11H2,1-3H3,(H,20,23).
What are the key properties of 1-(6-butoxy-1-phenylpyridazin-4-ylidene)-3-propan-2-ylurea?
1-(6-butoxy-1-phenylpyridazin-4-ylidene)-3-propan-2-ylurea has a molecular weight of 328.42 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-butoxy-1-phenylpyridazin-4-ylidene)-3-propan-2-ylurea is sourced from PubChem (CID 54231979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).