[[3-(propan-2-yloxymethyl)phenyl]methylideneamino]urea

C12H17N3O2 — CID 168532038

IUPAC[[3-(propan-2-yloxymethyl)phenyl]methylideneamino]urea
SMILESCC(C)OCc1cccc(C=NNC(N)=O)c1
InChIInChI=1S/C12H17N3O2/c1-9(2)17-8-11-5-3-4-10(6-11)7-14-15-12(13)16/h3-7,9H,8H2,1-2H3,(H3,13,15,16)
InChIKeyQCTHIVSASMFZQW-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.61
Rot. Bonds5

About [[3-(propan-2-yloxymethyl)phenyl]methylideneamino]urea

[[3-(propan-2-yloxymethyl)phenyl]methylideneamino]urea (PubChem CID 168532038) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is [[3-(propan-2-yloxymethyl)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[3-(propan-2-yloxymethyl)phenyl]methylideneamino]urea
PubChem CID168532038
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name[[3-(propan-2-yloxymethyl)phenyl]methylideneamino]urea
SMILESCC(C)OCc1cccc(C=NNC(N)=O)c1
InChIInChI=1S/C12H17N3O2/c1-9(2)17-8-11-5-3-4-10(6-11)7-14-15-12(13)16/h3-7,9H,8H2,1-2H3,(H3,13,15,16)
InChIKeyQCTHIVSASMFZQW-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
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

[[3-[[di(propan-2-yl)amino]methyl]phenyl]methylideneamino]urea
CID 168532138
[[3-(butoxymethyl)phenyl]methylideneamino]urea
CID 168532062
[[3-(cyanomethyl)phenyl]methylideneamino]urea
CID 168534094
[[3-(cyclohexyloxymethyl)phenyl]methylideneamino]urea
CID 168532047
[[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea
CID 168532117
[[3-[1-(dimethylamino)ethyl]phenyl]methylideneamino]urea
CID 168531880
[(3-butoxyphenyl)methylideneamino]urea
CID 168531918
[[3,4-bis(phenylmethoxy)phenyl]methylideneamino]urea
CID 1267665
[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 900224
[(E)-benzylideneamino]urea
CID 6861419
[[4-[[di(propan-2-yl)amino]methyl]phenyl]methylideneamino]urea
CID 168532139
[(3-propylsulfanylphenyl)methylideneamino]urea
CID 168532022

Frequently Asked Questions

What is the IUPAC name of [[3-(propan-2-yloxymethyl)phenyl]methylideneamino]urea?
The IUPAC name of [[3-(propan-2-yloxymethyl)phenyl]methylideneamino]urea (CID 168532038) is [[3-(propan-2-yloxymethyl)phenyl]methylideneamino]urea.
What is the SMILES notation for [[3-(propan-2-yloxymethyl)phenyl]methylideneamino]urea?
The canonical SMILES for [[3-(propan-2-yloxymethyl)phenyl]methylideneamino]urea is CC(C)OCc1cccc(C=NNC(N)=O)c1.
What is the InChIKey of [[3-(propan-2-yloxymethyl)phenyl]methylideneamino]urea?
The InChIKey is QCTHIVSASMFZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-9(2)17-8-11-5-3-4-10(6-11)7-14-15-12(13)16/h3-7,9H,8H2,1-2H3,(H3,13,15,16).
What are the key properties of [[3-(propan-2-yloxymethyl)phenyl]methylideneamino]urea?
[[3-(propan-2-yloxymethyl)phenyl]methylideneamino]urea has a molecular weight of 235.29 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(propan-2-yloxymethyl)phenyl]methylideneamino]urea is sourced from PubChem (CID 168532038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).