[[3-(butoxymethyl)phenyl]methylideneamino]urea

C13H19N3O2 — CID 168532062

IUPAC[[3-(butoxymethyl)phenyl]methylideneamino]urea
SMILESCCCCOCc1cccc(C=NNC(N)=O)c1
InChIInChI=1S/C13H19N3O2/c1-2-3-7-18-10-12-6-4-5-11(8-12)9-15-16-13(14)17/h4-6,8-9H,2-3,7,10H2,1H3,(H3,14,16,17)
InChIKeyBSCXJHGIYMKTEH-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.01
Rot. Bonds7

About [[3-(butoxymethyl)phenyl]methylideneamino]urea

[[3-(butoxymethyl)phenyl]methylideneamino]urea (PubChem CID 168532062) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is [[3-(butoxymethyl)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[3-(butoxymethyl)phenyl]methylideneamino]urea
PubChem CID168532062
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name[[3-(butoxymethyl)phenyl]methylideneamino]urea
SMILESCCCCOCc1cccc(C=NNC(N)=O)c1
InChIInChI=1S/C13H19N3O2/c1-2-3-7-18-10-12-6-4-5-11(8-12)9-15-16-13(14)17/h4-6,8-9H,2-3,7,10H2,1H3,(H3,14,16,17)
InChIKeyBSCXJHGIYMKTEH-UHFFFAOYSA-N
XLogP2.01
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3-butoxyphenyl)methylideneamino]urea
CID 168531918
[[3-(propan-2-yloxymethyl)phenyl]methylideneamino]urea
CID 168532038
[[3-(cyclohexyloxymethyl)phenyl]methylideneamino]urea
CID 168532047
[[3-[[di(propan-2-yl)amino]methyl]phenyl]methylideneamino]urea
CID 168532138
[[3-(cyanomethyl)phenyl]methylideneamino]urea
CID 168534094
[(3-propylsulfanylphenyl)methylideneamino]urea
CID 168532022
[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]urea
CID 7832387
[(E)-(4-pentoxyphenyl)methylideneamino]urea
CID 6909458
[[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea
CID 168532117
[(E)-(4-heptoxyphenyl)methylideneamino]urea
CID 14915218
[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]urea
CID 112538734
[(Z)-(4-propoxyphenyl)methylideneamino]urea
CID 9017412

Frequently Asked Questions

What is the IUPAC name of [[3-(butoxymethyl)phenyl]methylideneamino]urea?
The IUPAC name of [[3-(butoxymethyl)phenyl]methylideneamino]urea (CID 168532062) is [[3-(butoxymethyl)phenyl]methylideneamino]urea.
What is the SMILES notation for [[3-(butoxymethyl)phenyl]methylideneamino]urea?
The canonical SMILES for [[3-(butoxymethyl)phenyl]methylideneamino]urea is CCCCOCc1cccc(C=NNC(N)=O)c1.
What is the InChIKey of [[3-(butoxymethyl)phenyl]methylideneamino]urea?
The InChIKey is BSCXJHGIYMKTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-2-3-7-18-10-12-6-4-5-11(8-12)9-15-16-13(14)17/h4-6,8-9H,2-3,7,10H2,1H3,(H3,14,16,17).
What are the key properties of [[3-(butoxymethyl)phenyl]methylideneamino]urea?
[[3-(butoxymethyl)phenyl]methylideneamino]urea has a molecular weight of 249.31 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(butoxymethyl)phenyl]methylideneamino]urea is sourced from PubChem (CID 168532062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).