[(E)-(2,2,5-trimethyl-7-prop-2-ynoxy-3H-chromen-4-ylidene)amino]urea

C16H19N3O3 — CID 15116619

IUPAC[(E)-(2,2,5-trimethyl-7-prop-2-ynoxy-3H-chromen-4-ylidene)amino]urea
SMILESC#CCOc1cc(C)c2c(c1)OC(C)(C)C/C2=N\NC(N)=O
InChIInChI=1S/C16H19N3O3/c1-5-6-21-11-7-10(2)14-12(18-19-15(17)20)9-16(3,4)22-13(14)8-11/h1,7-8H,6,9H2,2-4H3,(H3,17,19,20)/b18-12+
InChIKeySSZUXVXIAOJHEH-LDADJPATSA-N
MW301.35 g/mol
LogP1.94
Rot. Bonds3

About [(E)-(2,2,5-trimethyl-7-prop-2-ynoxy-3H-chromen-4-ylidene)amino]urea

[(E)-(2,2,5-trimethyl-7-prop-2-ynoxy-3H-chromen-4-ylidene)amino]urea (PubChem CID 15116619) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is [(E)-(2,2,5-trimethyl-7-prop-2-ynoxy-3H-chromen-4-ylidene)amino]urea.

Molecular Properties

Compound Name[(E)-(2,2,5-trimethyl-7-prop-2-ynoxy-3H-chromen-4-ylidene)amino]urea
PubChem CID15116619
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name[(E)-(2,2,5-trimethyl-7-prop-2-ynoxy-3H-chromen-4-ylidene)amino]urea
SMILESC#CCOc1cc(C)c2c(c1)OC(C)(C)C/C2=N\NC(N)=O
InChIInChI=1S/C16H19N3O3/c1-5-6-21-11-7-10(2)14-12(18-19-15(17)20)9-16(3,4)22-13(14)8-11/h1,7-8H,6,9H2,2-4H3,(H3,17,19,20)/b18-12+
InChIKeySSZUXVXIAOJHEH-LDADJPATSA-N
XLogP1.94
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-(2,2,5-trimethyl-7-prop-2-ynoxy-3H-chromen-4-ylidene)amino]urea?
The IUPAC name of [(E)-(2,2,5-trimethyl-7-prop-2-ynoxy-3H-chromen-4-ylidene)amino]urea (CID 15116619) is [(E)-(2,2,5-trimethyl-7-prop-2-ynoxy-3H-chromen-4-ylidene)amino]urea.
What is the SMILES notation for [(E)-(2,2,5-trimethyl-7-prop-2-ynoxy-3H-chromen-4-ylidene)amino]urea?
The canonical SMILES for [(E)-(2,2,5-trimethyl-7-prop-2-ynoxy-3H-chromen-4-ylidene)amino]urea is C#CCOc1cc(C)c2c(c1)OC(C)(C)C/C2=N\NC(N)=O.
What is the InChIKey of [(E)-(2,2,5-trimethyl-7-prop-2-ynoxy-3H-chromen-4-ylidene)amino]urea?
The InChIKey is SSZUXVXIAOJHEH-LDADJPATSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-5-6-21-11-7-10(2)14-12(18-19-15(17)20)9-16(3,4)22-13(14)8-11/h1,7-8H,6,9H2,2-4H3,(H3,17,19,20)/b18-12+.
What are the key properties of [(E)-(2,2,5-trimethyl-7-prop-2-ynoxy-3H-chromen-4-ylidene)amino]urea?
[(E)-(2,2,5-trimethyl-7-prop-2-ynoxy-3H-chromen-4-ylidene)amino]urea has a molecular weight of 301.35 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2,2,5-trimethyl-7-prop-2-ynoxy-3H-chromen-4-ylidene)amino]urea is sourced from PubChem (CID 15116619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).