2-[(Z)-(3-bromo-4-nonoxyphenyl)methylideneamino]guanidine

C17H27BrN4O — CID 110533498

IUPAC2-[(Z)-(3-bromo-4-nonoxyphenyl)methylideneamino]guanidine
SMILESCCCCCCCCCOc1ccc(/C=N\N=C(N)N)cc1Br
InChIInChI=1S/C17H27BrN4O/c1-2-3-4-5-6-7-8-11-23-16-10-9-14(12-15(16)18)13-21-22-17(19)20/h9-10,12-13H,2-8,11H2,1H3,(H4,19,20,22)/b21-13-
InChIKeyMGLYQJWORXWIPS-BKUYFWCQSA-N
MW383.33 g/mol
LogP4.19
Rot. Bonds11

About 2-[(Z)-(3-bromo-4-nonoxyphenyl)methylideneamino]guanidine

2-[(Z)-(3-bromo-4-nonoxyphenyl)methylideneamino]guanidine (PubChem CID 110533498) has the molecular formula C17H27BrN4O and a molecular weight of 383.33 g/mol. Its IUPAC name is 2-[(Z)-(3-bromo-4-nonoxyphenyl)methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(Z)-(3-bromo-4-nonoxyphenyl)methylideneamino]guanidine
PubChem CID110533498
Molecular FormulaC17H27BrN4O
Molecular Weight383.33 g/mol
Exact Mass382.14
IUPAC Name2-[(Z)-(3-bromo-4-nonoxyphenyl)methylideneamino]guanidine
SMILESCCCCCCCCCOc1ccc(/C=N\N=C(N)N)cc1Br
InChIInChI=1S/C17H27BrN4O/c1-2-3-4-5-6-7-8-11-23-16-10-9-14(12-15(16)18)13-21-22-17(19)20/h9-10,12-13H,2-8,11H2,1H3,(H4,19,20,22)/b21-13-
InChIKeyMGLYQJWORXWIPS-BKUYFWCQSA-N
XLogP4.19
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 54.19
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-methoxy-4-pentoxyphenyl)methylideneamino]guanidine
CID 168590620
2-[(E)-[3-[5-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]methylideneamino]guanidine
CID 21195025
2-[(5-bromo-2-pentoxyphenyl)methylideneamino]guanidine
CID 168590980
2-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]guanidine
CID 112538748
2-[(4-butoxy-3-ethoxyphenyl)methylideneamino]guanidine
CID 168590622
2-[(3-butoxy-4-methylphenyl)methylideneamino]guanidine
CID 168590671
N-[(E)-(3-bromo-4-nonoxyphenyl)methylideneamino]-4-methylaniline
CID 110505455
2-[(E)-(3,4-dibromophenyl)methylideneamino]guanidine
CID 44542176
2-[(E)-(3-butoxyphenyl)methylideneamino]guanidine
CID 110340446
2-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]guanidine
CID 110539913
2-[(3-ethoxy-4-methoxyphenyl)methylideneamino]guanidine
CID 2716681
(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
CID 20986627

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(3-bromo-4-nonoxyphenyl)methylideneamino]guanidine?
The IUPAC name of 2-[(Z)-(3-bromo-4-nonoxyphenyl)methylideneamino]guanidine (CID 110533498) is 2-[(Z)-(3-bromo-4-nonoxyphenyl)methylideneamino]guanidine.
What is the SMILES notation for 2-[(Z)-(3-bromo-4-nonoxyphenyl)methylideneamino]guanidine?
The canonical SMILES for 2-[(Z)-(3-bromo-4-nonoxyphenyl)methylideneamino]guanidine is CCCCCCCCCOc1ccc(/C=N\N=C(N)N)cc1Br.
What is the InChIKey of 2-[(Z)-(3-bromo-4-nonoxyphenyl)methylideneamino]guanidine?
The InChIKey is MGLYQJWORXWIPS-BKUYFWCQSA-N. The full InChI is InChI=1S/C17H27BrN4O/c1-2-3-4-5-6-7-8-11-23-16-10-9-14(12-15(16)18)13-21-22-17(19)20/h9-10,12-13H,2-8,11H2,1H3,(H4,19,20,22)/b21-13-.
What are the key properties of 2-[(Z)-(3-bromo-4-nonoxyphenyl)methylideneamino]guanidine?
2-[(Z)-(3-bromo-4-nonoxyphenyl)methylideneamino]guanidine has a molecular weight of 383.33 g/mol, XLogP of 4.19, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(3-bromo-4-nonoxyphenyl)methylideneamino]guanidine is sourced from PubChem (CID 110533498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).