[(3-butoxyphenyl)methylideneamino]urea

C12H17N3O2 — CID 168531918

IUPAC[(3-butoxyphenyl)methylideneamino]urea
SMILESCCCCOc1cccc(C=NNC(N)=O)c1
InChIInChI=1S/C12H17N3O2/c1-2-3-7-17-11-6-4-5-10(8-11)9-14-15-12(13)16/h4-6,8-9H,2-3,7H2,1H3,(H3,13,15,16)
InChIKeyUPLNKTVXNDEOBK-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.87
Rot. Bonds6

About [(3-butoxyphenyl)methylideneamino]urea

[(3-butoxyphenyl)methylideneamino]urea (PubChem CID 168531918) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is [(3-butoxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name[(3-butoxyphenyl)methylideneamino]urea
PubChem CID168531918
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name[(3-butoxyphenyl)methylideneamino]urea
SMILESCCCCOc1cccc(C=NNC(N)=O)c1
InChIInChI=1S/C12H17N3O2/c1-2-3-7-17-11-6-4-5-10(8-11)9-14-15-12(13)16/h4-6,8-9H,2-3,7H2,1H3,(H3,13,15,16)
InChIKeyUPLNKTVXNDEOBK-UHFFFAOYSA-N
XLogP1.87
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.87
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-(4-cyanobutoxy)phenyl]methylideneamino]urea
CID 168533217
[(E)-(4-pentoxyphenyl)methylideneamino]urea
CID 6909458
[(E)-(4-heptoxyphenyl)methylideneamino]urea
CID 14915218
[[3-(butoxymethyl)phenyl]methylideneamino]urea
CID 168532062
N-[(E)-(3-butoxyphenyl)methylideneamino]-4-chlorobenzamide
CID 110340461
[(Z)-(4-propoxyphenyl)methylideneamino]urea
CID 9017412
N-methyl-N'-[(Z)-(3-propoxyphenyl)methylideneamino]oxamide
CID 8989199
[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]urea
CID 7832387
[(E)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 110340726
2-[(E)-(3-butoxyphenyl)methylideneamino]guanidine
CID 110340446
4-ethoxy-N-[(E)-(3-propoxyphenyl)methylideneamino]benzamide
CID 17246375
ethyl 3-[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]propanoate
CID 168535660

Frequently Asked Questions

What is the IUPAC name of [(3-butoxyphenyl)methylideneamino]urea?
The IUPAC name of [(3-butoxyphenyl)methylideneamino]urea (CID 168531918) is [(3-butoxyphenyl)methylideneamino]urea.
What is the SMILES notation for [(3-butoxyphenyl)methylideneamino]urea?
The canonical SMILES for [(3-butoxyphenyl)methylideneamino]urea is CCCCOc1cccc(C=NNC(N)=O)c1.
What is the InChIKey of [(3-butoxyphenyl)methylideneamino]urea?
The InChIKey is UPLNKTVXNDEOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-2-3-7-17-11-6-4-5-10(8-11)9-14-15-12(13)16/h4-6,8-9H,2-3,7H2,1H3,(H3,13,15,16).
What are the key properties of [(3-butoxyphenyl)methylideneamino]urea?
[(3-butoxyphenyl)methylideneamino]urea has a molecular weight of 235.29 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-butoxyphenyl)methylideneamino]urea is sourced from PubChem (CID 168531918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).