2-[4-(pyren-1-ylmethylamino)butyl]guanidine

C22H24N4 — CID 24749475

IUPAC2-[4-(pyren-1-ylmethylamino)butyl]guanidine
SMILESNC(N)=NCCCCNCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C22H24N4/c23-22(24)26-13-2-1-12-25-14-18-9-8-17-7-6-15-4-3-5-16-10-11-19(18)21(17)20(15)16/h3-11,25H,1-2,12-14H2,(H4,23,24,26)
InChIKeyUBUXOIGBDQKZIP-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.73
Rot. Bonds7

About 2-[4-(pyren-1-ylmethylamino)butyl]guanidine

2-[4-(pyren-1-ylmethylamino)butyl]guanidine (PubChem CID 24749475) has the molecular formula C22H24N4 and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-[4-(pyren-1-ylmethylamino)butyl]guanidine.

Molecular Properties

Compound Name2-[4-(pyren-1-ylmethylamino)butyl]guanidine
PubChem CID24749475
Molecular FormulaC22H24N4
Molecular Weight344.46 g/mol
Exact Mass344.20
IUPAC Name2-[4-(pyren-1-ylmethylamino)butyl]guanidine
SMILESNC(N)=NCCCCNCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C22H24N4/c23-22(24)26-13-2-1-12-25-14-18-9-8-17-7-6-15-4-3-5-16-10-11-19(18)21(17)20(15)16/h3-11,25H,1-2,12-14H2,(H4,23,24,26)
InChIKeyUBUXOIGBDQKZIP-UHFFFAOYSA-N
XLogP3.73
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(pyren-1-ylmethylamino)butyl]guanidine?
The IUPAC name of 2-[4-(pyren-1-ylmethylamino)butyl]guanidine (CID 24749475) is 2-[4-(pyren-1-ylmethylamino)butyl]guanidine.
What is the SMILES notation for 2-[4-(pyren-1-ylmethylamino)butyl]guanidine?
The canonical SMILES for 2-[4-(pyren-1-ylmethylamino)butyl]guanidine is NC(N)=NCCCCNCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 2-[4-(pyren-1-ylmethylamino)butyl]guanidine?
The InChIKey is UBUXOIGBDQKZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4/c23-22(24)26-13-2-1-12-25-14-18-9-8-17-7-6-15-4-3-5-16-10-11-19(18)21(17)20(15)16/h3-11,25H,1-2,12-14H2,(H4,23,24,26).
What are the key properties of 2-[4-(pyren-1-ylmethylamino)butyl]guanidine?
2-[4-(pyren-1-ylmethylamino)butyl]guanidine has a molecular weight of 344.46 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pyren-1-ylmethylamino)butyl]guanidine is sourced from PubChem (CID 24749475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).