2-[(3-butoxy-4-methylphenyl)methylideneamino]guanidine

C13H20N4O — CID 168590671

IUPAC2-[(3-butoxy-4-methylphenyl)methylideneamino]guanidine
SMILESCCCCOc1cc(C=NN=C(N)N)ccc1C
InChIInChI=1S/C13H20N4O/c1-3-4-7-18-12-8-11(6-5-10(12)2)9-16-17-13(14)15/h5-6,8-9H,3-4,7H2,1-2H3,(H4,14,15,17)
InChIKeyCTAWCBVHEXLLEG-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.78
Rot. Bonds6

About 2-[(3-butoxy-4-methylphenyl)methylideneamino]guanidine

2-[(3-butoxy-4-methylphenyl)methylideneamino]guanidine (PubChem CID 168590671) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-[(3-butoxy-4-methylphenyl)methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(3-butoxy-4-methylphenyl)methylideneamino]guanidine
PubChem CID168590671
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name2-[(3-butoxy-4-methylphenyl)methylideneamino]guanidine
SMILESCCCCOc1cc(C=NN=C(N)N)ccc1C
InChIInChI=1S/C13H20N4O/c1-3-4-7-18-12-8-11(6-5-10(12)2)9-16-17-13(14)15/h5-6,8-9H,3-4,7H2,1-2H3,(H4,14,15,17)
InChIKeyCTAWCBVHEXLLEG-UHFFFAOYSA-N
XLogP1.78
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.78
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]guanidine
CID 112538748
2-[(4-butoxy-3-ethoxyphenyl)methylideneamino]guanidine
CID 168590622
2-[(3-methoxy-4-pentoxyphenyl)methylideneamino]guanidine
CID 168590620
2-[(Z)-(3-bromo-4-nonoxyphenyl)methylideneamino]guanidine
CID 110533498
2-[(E)-[3-[5-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]methylideneamino]guanidine
CID 21195025
2-[(E)-(3-butoxyphenyl)methylideneamino]guanidine
CID 110340446
[(4-methyl-3-pentoxyphenyl)methylideneamino]thiourea
CID 168534692
2-[[2-butoxy-5-(4-methylphenyl)phenyl]methylideneamino]guanidine
CID 168592233
3-butoxy-4-methylbenzaldehyde
CID 91636264
2-[(3-ethoxy-4-methoxyphenyl)methylideneamino]guanidine
CID 2716681
2-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]guanidine
CID 110539913
2-[(5-bromo-2-pentoxyphenyl)methylideneamino]guanidine
CID 168590980

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butoxy-4-methylphenyl)methylideneamino]guanidine?
The IUPAC name of 2-[(3-butoxy-4-methylphenyl)methylideneamino]guanidine (CID 168590671) is 2-[(3-butoxy-4-methylphenyl)methylideneamino]guanidine.
What is the SMILES notation for 2-[(3-butoxy-4-methylphenyl)methylideneamino]guanidine?
The canonical SMILES for 2-[(3-butoxy-4-methylphenyl)methylideneamino]guanidine is CCCCOc1cc(C=NN=C(N)N)ccc1C.
What is the InChIKey of 2-[(3-butoxy-4-methylphenyl)methylideneamino]guanidine?
The InChIKey is CTAWCBVHEXLLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-3-4-7-18-12-8-11(6-5-10(12)2)9-16-17-13(14)15/h5-6,8-9H,3-4,7H2,1-2H3,(H4,14,15,17).
What are the key properties of 2-[(3-butoxy-4-methylphenyl)methylideneamino]guanidine?
2-[(3-butoxy-4-methylphenyl)methylideneamino]guanidine has a molecular weight of 248.33 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butoxy-4-methylphenyl)methylideneamino]guanidine is sourced from PubChem (CID 168590671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).