[[3-(4-cyanobutoxy)phenyl]methylideneamino]urea

C13H16N4O2 — CID 168533217

IUPAC[[3-(4-cyanobutoxy)phenyl]methylideneamino]urea
SMILESN#CCCCCOc1cccc(C=NNC(N)=O)c1
InChIInChI=1S/C13H16N4O2/c14-7-2-1-3-8-19-12-6-4-5-11(9-12)10-16-17-13(15)18/h4-6,9-10H,1-3,8H2,(H3,15,17,18)
InChIKeyHZUMTDGOSRBMKC-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.76
Rot. Bonds7

About [[3-(4-cyanobutoxy)phenyl]methylideneamino]urea

[[3-(4-cyanobutoxy)phenyl]methylideneamino]urea (PubChem CID 168533217) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is [[3-(4-cyanobutoxy)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[3-(4-cyanobutoxy)phenyl]methylideneamino]urea
PubChem CID168533217
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name[[3-(4-cyanobutoxy)phenyl]methylideneamino]urea
SMILESN#CCCCCOc1cccc(C=NNC(N)=O)c1
InChIInChI=1S/C13H16N4O2/c14-7-2-1-3-8-19-12-6-4-5-11(9-12)10-16-17-13(15)18/h4-6,9-10H,1-3,8H2,(H3,15,17,18)
InChIKeyHZUMTDGOSRBMKC-UHFFFAOYSA-N
XLogP1.76
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-cyanopropoxy)phenyl]methylideneamino]thiourea
CID 168535642
[(3-butoxyphenyl)methylideneamino]urea
CID 168531918
[[3-(cyanomethyl)phenyl]methylideneamino]urea
CID 168534094
[(E)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 110340726
[[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]methylideneamino]urea
CID 168533209
[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 900224
[[3-[(2,4-difluorophenyl)methoxy]phenyl]methylideneamino]urea
CID 168532086
[(Z)-[3-(4-chlorophenoxy)phenyl]methylideneamino]urea
CID 9017296
ethyl 3-[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]propanoate
CID 168535660
[[3-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]urea
CID 5036954
[(E)-(4-pentoxyphenyl)methylideneamino]urea
CID 6909458
[[3-(3,4-dichlorophenoxy)phenyl]methylideneamino]urea
CID 168533783

Frequently Asked Questions

What is the IUPAC name of [[3-(4-cyanobutoxy)phenyl]methylideneamino]urea?
The IUPAC name of [[3-(4-cyanobutoxy)phenyl]methylideneamino]urea (CID 168533217) is [[3-(4-cyanobutoxy)phenyl]methylideneamino]urea.
What is the SMILES notation for [[3-(4-cyanobutoxy)phenyl]methylideneamino]urea?
The canonical SMILES for [[3-(4-cyanobutoxy)phenyl]methylideneamino]urea is N#CCCCCOc1cccc(C=NNC(N)=O)c1.
What is the InChIKey of [[3-(4-cyanobutoxy)phenyl]methylideneamino]urea?
The InChIKey is HZUMTDGOSRBMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c14-7-2-1-3-8-19-12-6-4-5-11(9-12)10-16-17-13(15)18/h4-6,9-10H,1-3,8H2,(H3,15,17,18).
What are the key properties of [[3-(4-cyanobutoxy)phenyl]methylideneamino]urea?
[[3-(4-cyanobutoxy)phenyl]methylideneamino]urea has a molecular weight of 260.30 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(4-cyanobutoxy)phenyl]methylideneamino]urea is sourced from PubChem (CID 168533217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).