[(E)-1-(4-methoxyphenyl)butan-2-ylideneamino]urea

C12H17N3O2 — CID 121013499

IUPAC[(E)-1-(4-methoxyphenyl)butan-2-ylideneamino]urea
SMILESCC/C(Cc1ccc(OC)cc1)=N\NC(N)=O
InChIInChI=1S/C12H17N3O2/c1-3-10(14-15-12(13)16)8-9-4-6-11(17-2)7-5-9/h4-7H,3,8H2,1-2H3,(H3,13,15,16)/b14-10+
InChIKeyPJZRAOHNMPODQJ-GXDHUFHOSA-N
MW235.29 g/mol
LogP1.67
Rot. Bonds5

About [(E)-1-(4-methoxyphenyl)butan-2-ylideneamino]urea

[(E)-1-(4-methoxyphenyl)butan-2-ylideneamino]urea (PubChem CID 121013499) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is [(E)-1-(4-methoxyphenyl)butan-2-ylideneamino]urea.

Molecular Properties

Compound Name[(E)-1-(4-methoxyphenyl)butan-2-ylideneamino]urea
PubChem CID121013499
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name[(E)-1-(4-methoxyphenyl)butan-2-ylideneamino]urea
SMILESCC/C(Cc1ccc(OC)cc1)=N\NC(N)=O
InChIInChI=1S/C12H17N3O2/c1-3-10(14-15-12(13)16)8-9-4-6-11(17-2)7-5-9/h4-7H,3,8H2,1-2H3,(H3,13,15,16)/b14-10+
InChIKeyPJZRAOHNMPODQJ-GXDHUFHOSA-N
XLogP1.67
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(butan-2-ylideneamino)-2-(4-methoxyphenyl)acetamide
CID 968760
[(Z)-[amino-(4-methoxyphenyl)methylidene]amino]urea
CID 23274048
N'-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]oxamide
CID 9120892
[[(4S)-4-(4-methoxyphenyl)hexan-3-ylidene]amino]urea
CID 7158868
[(E)-4-(4-methoxyphenyl)hexan-3-ylideneamino]urea
CID 6391011
[1-(4-hydroxyphenyl)butan-2-ylideneamino]thiourea
CID 4025688
ethyl 3-[[2-(4-methoxyphenyl)acetyl]hydrazinylidene]-2-methylbutanoate
CID 5116737
methyl (2Z)-2-hydrazinylidene-3-(4-methoxyphenyl)propanoate
CID 101474748
N-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]cyclopropanecarboxamide
CID 9234745
N-[1-(4-ethylphenyl)ethylideneamino]-2-(4-methoxyphenyl)acetamide
CID 4247577
N-(hexan-2-ylideneamino)-2-(4-methoxyphenyl)acetamide
CID 3778528
4-methoxy-N-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]benzamide
CID 9359348

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(4-methoxyphenyl)butan-2-ylideneamino]urea?
The IUPAC name of [(E)-1-(4-methoxyphenyl)butan-2-ylideneamino]urea (CID 121013499) is [(E)-1-(4-methoxyphenyl)butan-2-ylideneamino]urea.
What is the SMILES notation for [(E)-1-(4-methoxyphenyl)butan-2-ylideneamino]urea?
The canonical SMILES for [(E)-1-(4-methoxyphenyl)butan-2-ylideneamino]urea is CC/C(Cc1ccc(OC)cc1)=N\NC(N)=O.
What is the InChIKey of [(E)-1-(4-methoxyphenyl)butan-2-ylideneamino]urea?
The InChIKey is PJZRAOHNMPODQJ-GXDHUFHOSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-3-10(14-15-12(13)16)8-9-4-6-11(17-2)7-5-9/h4-7H,3,8H2,1-2H3,(H3,13,15,16)/b14-10+.
What are the key properties of [(E)-1-(4-methoxyphenyl)butan-2-ylideneamino]urea?
[(E)-1-(4-methoxyphenyl)butan-2-ylideneamino]urea has a molecular weight of 235.29 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(4-methoxyphenyl)butan-2-ylideneamino]urea is sourced from PubChem (CID 121013499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).