2-[(E)-(3-butoxyphenyl)methylideneamino]guanidine

C12H18N4O — CID 110340446

IUPAC2-[(E)-(3-butoxyphenyl)methylideneamino]guanidine
SMILESCCCCOc1cccc(/C=N/N=C(N)N)c1
InChIInChI=1S/C12H18N4O/c1-2-3-7-17-11-6-4-5-10(8-11)9-15-16-12(13)14/h4-6,8-9H,2-3,7H2,1H3,(H4,13,14,16)/b15-9+
InChIKeyBQPCPBHTPNBKPA-OQLLNIDSSA-N
MW234.30 g/mol
LogP1.47
Rot. Bonds6

About 2-[(E)-(3-butoxyphenyl)methylideneamino]guanidine

2-[(E)-(3-butoxyphenyl)methylideneamino]guanidine (PubChem CID 110340446) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-[(E)-(3-butoxyphenyl)methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-(3-butoxyphenyl)methylideneamino]guanidine
PubChem CID110340446
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name2-[(E)-(3-butoxyphenyl)methylideneamino]guanidine
SMILESCCCCOc1cccc(/C=N/N=C(N)N)c1
InChIInChI=1S/C12H18N4O/c1-2-3-7-17-11-6-4-5-10(8-11)9-15-16-12(13)14/h4-6,8-9H,2-3,7H2,1H3,(H4,13,14,16)/b15-9+
InChIKeyBQPCPBHTPNBKPA-OQLLNIDSSA-N
XLogP1.47
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.47
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-[(3-ethoxyphenyl)methylideneamino]guanidine
CID 76880079
ethyl 5-[3-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]pentanoate
CID 168592145
ethyl 2-[3-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate
CID 71670101
2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]guanidine
CID 168592270
[(3-butoxyphenyl)methylideneamino]urea
CID 168531918
2-[(3-butoxy-4-methylphenyl)methylideneamino]guanidine
CID 168590671
2-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]guanidine
CID 112538748
2-[(4-butoxy-3-ethoxyphenyl)methylideneamino]guanidine
CID 168590622
2-[(E)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]guanidine
CID 110338183
2-[[3-(4-aminophenoxy)phenyl]methylideneamino]guanidine
CID 168591305
2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]guanidine
CID 168592571
2-[(2-hydroxy-4-propoxyphenyl)methylideneamino]guanidine
CID 2387794

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(3-butoxyphenyl)methylideneamino]guanidine?
The IUPAC name of 2-[(E)-(3-butoxyphenyl)methylideneamino]guanidine (CID 110340446) is 2-[(E)-(3-butoxyphenyl)methylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-(3-butoxyphenyl)methylideneamino]guanidine?
The canonical SMILES for 2-[(E)-(3-butoxyphenyl)methylideneamino]guanidine is CCCCOc1cccc(/C=N/N=C(N)N)c1.
What is the InChIKey of 2-[(E)-(3-butoxyphenyl)methylideneamino]guanidine?
The InChIKey is BQPCPBHTPNBKPA-OQLLNIDSSA-N. The full InChI is InChI=1S/C12H18N4O/c1-2-3-7-17-11-6-4-5-10(8-11)9-15-16-12(13)14/h4-6,8-9H,2-3,7H2,1H3,(H4,13,14,16)/b15-9+.
What are the key properties of 2-[(E)-(3-butoxyphenyl)methylideneamino]guanidine?
2-[(E)-(3-butoxyphenyl)methylideneamino]guanidine has a molecular weight of 234.30 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(3-butoxyphenyl)methylideneamino]guanidine is sourced from PubChem (CID 110340446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).