[(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]urea

C12H13N3O3 — CID 168533701

IUPAC[(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]urea
SMILESC#CCOc1cc(C=NNC(N)=O)ccc1OC
InChIInChI=1S/C12H13N3O3/c1-3-6-18-11-7-9(4-5-10(11)17-2)8-14-15-12(13)16/h1,4-5,7-8H,6H2,2H3,(H3,13,15,16)
InChIKeyVNDKHUBIBGLNKZ-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.71
Rot. Bonds5

About [(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]urea

[(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]urea (PubChem CID 168533701) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is [(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name[(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]urea
PubChem CID168533701
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name[(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]urea
SMILESC#CCOc1cc(C=NNC(N)=O)ccc1OC
InChIInChI=1S/C12H13N3O3/c1-3-6-18-11-7-9(4-5-10(11)17-2)8-14-15-12(13)16/h1,4-5,7-8H,6H2,2H3,(H3,13,15,16)
InChIKeyVNDKHUBIBGLNKZ-UHFFFAOYSA-N
XLogP0.71
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.71
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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Related Compounds

[(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]thiourea
CID 168536139
[(Z)-(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5354158
N-[(Z)-(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 7037969
2-cyano-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]acetamide
CID 2306447
1,3-bis[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]urea
CID 6105690
[[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]urea
CID 900207
[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]urea
CID 168532579
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 19655720
2-chloro-N-[(Z)-(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-methylbenzamide
CID 126059474
[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]urea
CID 110536766
[(4-hexoxy-3-methoxyphenyl)methylideneamino]urea
CID 84903812
[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]urea
CID 2588719

Frequently Asked Questions

What is the IUPAC name of [(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]urea?
The IUPAC name of [(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]urea (CID 168533701) is [(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]urea.
What is the SMILES notation for [(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]urea?
The canonical SMILES for [(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]urea is C#CCOc1cc(C=NNC(N)=O)ccc1OC.
What is the InChIKey of [(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]urea?
The InChIKey is VNDKHUBIBGLNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-3-6-18-11-7-9(4-5-10(11)17-2)8-14-15-12(13)16/h1,4-5,7-8H,6H2,2H3,(H3,13,15,16).
What are the key properties of [(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]urea?
[(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]urea has a molecular weight of 247.25 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]urea is sourced from PubChem (CID 168533701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).