1,2-bis(4-butoxyphenyl)guanidine

C21H29N3O2 — CID 10594376

IUPAC1,2-bis(4-butoxyphenyl)guanidine
SMILESCCCCOc1ccc(/N=C(\N)Nc2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C21H29N3O2/c1-3-5-15-25-19-11-7-17(8-12-19)23-21(22)24-18-9-13-20(14-10-18)26-16-6-4-2/h7-14H,3-6,15-16H2,1-2H3,(H3,22,23,24)
InChIKeyUEKORNPZBHKKRD-UHFFFAOYSA-N
MW355.48 g/mol
LogP5.10
Rot. Bonds10

About 1,2-bis(4-butoxyphenyl)guanidine

1,2-bis(4-butoxyphenyl)guanidine (PubChem CID 10594376) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1,2-bis(4-butoxyphenyl)guanidine.

Molecular Properties

Compound Name1,2-bis(4-butoxyphenyl)guanidine
PubChem CID10594376
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name1,2-bis(4-butoxyphenyl)guanidine
SMILESCCCCOc1ccc(/N=C(\N)Nc2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C21H29N3O2/c1-3-5-15-25-19-11-7-17(8-12-19)23-21(22)24-18-9-13-20(14-10-18)26-16-6-4-2/h7-14H,3-6,15-16H2,1-2H3,(H3,22,23,24)
InChIKeyUEKORNPZBHKKRD-UHFFFAOYSA-N
XLogP5.10
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.48
LogP ≤ 55.10
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-butoxyphenyl)guanidine?
The IUPAC name of 1,2-bis(4-butoxyphenyl)guanidine (CID 10594376) is 1,2-bis(4-butoxyphenyl)guanidine.
What is the SMILES notation for 1,2-bis(4-butoxyphenyl)guanidine?
The canonical SMILES for 1,2-bis(4-butoxyphenyl)guanidine is CCCCOc1ccc(/N=C(\N)Nc2ccc(OCCCC)cc2)cc1.
What is the InChIKey of 1,2-bis(4-butoxyphenyl)guanidine?
The InChIKey is UEKORNPZBHKKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-3-5-15-25-19-11-7-17(8-12-19)23-21(22)24-18-9-13-20(14-10-18)26-16-6-4-2/h7-14H,3-6,15-16H2,1-2H3,(H3,22,23,24).
What are the key properties of 1,2-bis(4-butoxyphenyl)guanidine?
1,2-bis(4-butoxyphenyl)guanidine has a molecular weight of 355.48 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-butoxyphenyl)guanidine is sourced from PubChem (CID 10594376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).