[(Z)-4-(4-methoxyphenyl)butan-2-ylideneamino]urea

C12H17N3O2 — CID 6340147

IUPAC[(Z)-4-(4-methoxyphenyl)butan-2-ylideneamino]urea
SMILESCOc1ccc(CC/C(C)=N\NC(N)=O)cc1
InChIInChI=1S/C12H17N3O2/c1-9(14-15-12(13)16)3-4-10-5-7-11(17-2)8-6-10/h5-8H,3-4H2,1-2H3,(H3,13,15,16)/b14-9-
InChIKeyWSNNSOQKOOQSAF-ZROIWOOFSA-N
MW235.29 g/mol
LogP1.67
Rot. Bonds5

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

[(Z)-4-(4-methoxyphenyl)butan-2-ylideneamino]urea (PubChem CID 6340147) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is [(Z)-4-(4-methoxyphenyl)butan-2-ylideneamino]urea.

Molecular Properties

Compound Name[(Z)-4-(4-methoxyphenyl)butan-2-ylideneamino]urea
PubChem CID6340147
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name[(Z)-4-(4-methoxyphenyl)butan-2-ylideneamino]urea
SMILESCOc1ccc(CC/C(C)=N\NC(N)=O)cc1
InChIInChI=1S/C12H17N3O2/c1-9(14-15-12(13)16)3-4-10-5-7-11(17-2)8-6-10/h5-8H,3-4H2,1-2H3,(H3,13,15,16)/b14-9-
InChIKeyWSNNSOQKOOQSAF-ZROIWOOFSA-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

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CID 2810166
Sri-224
CID 9561005
5-(4-Methoxyphenyl)-1,3,4-oxadiazol-2(3H)-one
CID 583958
[(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)ethylideneamino]urea
CID 44315530
6-(4-methoxystyryl)-4,5-dihydro-3(2H)-pyridazinone
CID 1475381
methyl N-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]carbamate
CID 9611400
(E)-2-(1-(3,4-dimethoxyphenyl)propylidene)hydrazinecarboxamide
CID 9634169
[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]urea
CID 9646810
6-(4-Methoxystyryl)-3-pyridazinol
CID 5707080
[Bis(4-methoxyphenyl)methylidene]hydrazine
CID 259399
5-(4-Methoxybenzyl)-1,3,4-oxadiazole-2-thiol
CID 1133112
6-(4-Methoxyphenyl)-4,5-dihydropyridazin-3(2H)-one
CID 689109

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-(4-methoxyphenyl)butan-2-ylideneamino]urea?
The IUPAC name of [(Z)-4-(4-methoxyphenyl)butan-2-ylideneamino]urea (CID 6340147) is [(Z)-4-(4-methoxyphenyl)butan-2-ylideneamino]urea.
What is the SMILES notation for [(Z)-4-(4-methoxyphenyl)butan-2-ylideneamino]urea?
The canonical SMILES for [(Z)-4-(4-methoxyphenyl)butan-2-ylideneamino]urea is COc1ccc(CC/C(C)=N\NC(N)=O)cc1.
What is the InChIKey of [(Z)-4-(4-methoxyphenyl)butan-2-ylideneamino]urea?
The InChIKey is WSNNSOQKOOQSAF-ZROIWOOFSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-9(14-15-12(13)16)3-4-10-5-7-11(17-2)8-6-10/h5-8H,3-4H2,1-2H3,(H3,13,15,16)/b14-9-.
What are the key properties of [(Z)-4-(4-methoxyphenyl)butan-2-ylideneamino]urea?
[(Z)-4-(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 [(Z)-4-(4-methoxyphenyl)butan-2-ylideneamino]urea is sourced from PubChem (CID 6340147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).