2-benzyl-1-[3-[7-[3-[(N'-benzylcarbamimidoyl)amino]propylamino]heptylamino]propyl]guanidine

C29H48N8 — CID 15605637

IUPAC2-benzyl-1-[3-[7-[3-[(N'-benzylcarbamimidoyl)amino]propylamino]heptylamino]propyl]guanidine
SMILESN/C(=N\Cc1ccccc1)NCCCNCCCCCCCNCCCN/C(N)=N/Cc1ccccc1
InChIInChI=1S/C29H48N8/c30-28(36-24-26-14-6-4-7-15-26)34-22-12-20-32-18-10-2-1-3-11-19-33-21-13-23-35-29(31)37-25-27-16-8-5-9-17-27/h4-9,14-17,32-33H,1-3,10-13,18-25H2,(H3,30,34,36)(H3,31,35,37)
InChIKeyOIJHYSMVOFTTOD-UHFFFAOYSA-N
MW508.76 g/mol
LogP3.11
Rot. Bonds20

About 2-benzyl-1-[3-[7-[3-[(N'-benzylcarbamimidoyl)amino]propylamino]heptylamino]propyl]guanidine

2-benzyl-1-[3-[7-[3-[(N'-benzylcarbamimidoyl)amino]propylamino]heptylamino]propyl]guanidine (PubChem CID 15605637) has the molecular formula C29H48N8 and a molecular weight of 508.76 g/mol. Its IUPAC name is 2-benzyl-1-[3-[7-[3-[(N'-benzylcarbamimidoyl)amino]propylamino]heptylamino]propyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1-[3-[7-[3-[(N'-benzylcarbamimidoyl)amino]propylamino]heptylamino]propyl]guanidine
PubChem CID15605637
Molecular FormulaC29H48N8
Molecular Weight508.76 g/mol
Exact Mass508.40
IUPAC Name2-benzyl-1-[3-[7-[3-[(N'-benzylcarbamimidoyl)amino]propylamino]heptylamino]propyl]guanidine
SMILESN/C(=N\Cc1ccccc1)NCCCNCCCCCCCNCCCN/C(N)=N/Cc1ccccc1
InChIInChI=1S/C29H48N8/c30-28(36-24-26-14-6-4-7-15-26)34-22-12-20-32-18-10-2-1-3-11-19-33-21-13-23-35-29(31)37-25-27-16-8-5-9-17-27/h4-9,14-17,32-33H,1-3,10-13,18-25H2,(H3,30,34,36)(H3,31,35,37)
InChIKeyOIJHYSMVOFTTOD-UHFFFAOYSA-N
XLogP3.11
TPSA124.88 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.76
LogP ≤ 53.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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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Related Compounds

Bethanidine
CID 2368
Bethanidine Sulfate
CID 16051931
N,N'-Bis(benzyl)-1,3-diaminopropane
CID 151498
Mdl 27695
CID 72453
Batel
CID 8248
1,7-Heptanediamine, N,N'-bis(3-((phenylmethyl)amino)propyl)-, tetrahydrochloride
CID 3076461
1-(Guanidino)-17-(N1-(benzyl)guanidino)-9-azaheptadecane tris(trifluoroacetate)
CID 44221519
4-(Benzylamino)-6-(ethylamino)-1,3,5-triazine-2-thiol
CID 976819
1,2-Dibenzylguanidine
CID 33142
N-[3-(Pyrrolidin-1-yl)propyl]-N'-{[4-(trifluoromethyl)phenyl]methyl}guanidine
CID 9799197
2-[(4-Iodophenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine
CID 9802367
2-Benzyl-1-(3-pyrrolidin-1-ylpropyl)guanidine
CID 9882679

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[3-[7-[3-[(N'-benzylcarbamimidoyl)amino]propylamino]heptylamino]propyl]guanidine?
The IUPAC name of 2-benzyl-1-[3-[7-[3-[(N'-benzylcarbamimidoyl)amino]propylamino]heptylamino]propyl]guanidine (CID 15605637) is 2-benzyl-1-[3-[7-[3-[(N'-benzylcarbamimidoyl)amino]propylamino]heptylamino]propyl]guanidine.
What is the SMILES notation for 2-benzyl-1-[3-[7-[3-[(N'-benzylcarbamimidoyl)amino]propylamino]heptylamino]propyl]guanidine?
The canonical SMILES for 2-benzyl-1-[3-[7-[3-[(N'-benzylcarbamimidoyl)amino]propylamino]heptylamino]propyl]guanidine is N/C(=N\Cc1ccccc1)NCCCNCCCCCCCNCCCN/C(N)=N/Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-[3-[7-[3-[(N'-benzylcarbamimidoyl)amino]propylamino]heptylamino]propyl]guanidine?
The InChIKey is OIJHYSMVOFTTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N8/c30-28(36-24-26-14-6-4-7-15-26)34-22-12-20-32-18-10-2-1-3-11-19-33-21-13-23-35-29(31)37-25-27-16-8-5-9-17-27/h4-9,14-17,32-33H,1-3,10-13,18-25H2,(H3,30,34,36)(H3,31,35,37).
What are the key properties of 2-benzyl-1-[3-[7-[3-[(N'-benzylcarbamimidoyl)amino]propylamino]heptylamino]propyl]guanidine?
2-benzyl-1-[3-[7-[3-[(N'-benzylcarbamimidoyl)amino]propylamino]heptylamino]propyl]guanidine has a molecular weight of 508.76 g/mol, XLogP of 3.11, 20 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[3-[7-[3-[(N'-benzylcarbamimidoyl)amino]propylamino]heptylamino]propyl]guanidine is sourced from PubChem (CID 15605637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).