2-benzyl-1-[8-[(N'-benzylcarbamimidoyl)amino]octyl]guanidine

C24H36N6 — CID 155530379

IUPAC2-benzyl-1-[8-[(N'-benzylcarbamimidoyl)amino]octyl]guanidine
SMILESN/C(=N\Cc1ccccc1)NCCCCCCCCN/C(N)=N/Cc1ccccc1
InChIInChI=1S/C24H36N6/c25-23(29-19-21-13-7-5-8-14-21)27-17-11-3-1-2-4-12-18-28-24(26)30-20-22-15-9-6-10-16-22/h5-10,13-16H,1-4,11-12,17-20H2,(H3,25,27,29)(H3,26,28,30)
InChIKeyIDYJWMSACHFLHX-UHFFFAOYSA-N
MW408.59 g/mol
LogP3.54
Rot. Bonds13

About 2-benzyl-1-[8-[(N'-benzylcarbamimidoyl)amino]octyl]guanidine

2-benzyl-1-[8-[(N'-benzylcarbamimidoyl)amino]octyl]guanidine (PubChem CID 155530379) has the molecular formula C24H36N6 and a molecular weight of 408.59 g/mol. Its IUPAC name is 2-benzyl-1-[8-[(N'-benzylcarbamimidoyl)amino]octyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1-[8-[(N'-benzylcarbamimidoyl)amino]octyl]guanidine
PubChem CID155530379
Molecular FormulaC24H36N6
Molecular Weight408.59 g/mol
Exact Mass408.30
IUPAC Name2-benzyl-1-[8-[(N'-benzylcarbamimidoyl)amino]octyl]guanidine
SMILESN/C(=N\Cc1ccccc1)NCCCCCCCCN/C(N)=N/Cc1ccccc1
InChIInChI=1S/C24H36N6/c25-23(29-19-21-13-7-5-8-14-21)27-17-11-3-1-2-4-12-18-28-24(26)30-20-22-15-9-6-10-16-22/h5-10,13-16H,1-4,11-12,17-20H2,(H3,25,27,29)(H3,26,28,30)
InChIKeyIDYJWMSACHFLHX-UHFFFAOYSA-N
XLogP3.54
TPSA100.82 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 53.54
H-Bond Donors ≤ 54
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'}

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Related Compounds

2-benzyl-1-[6-[(N'-benzylcarbamimidoyl)amino]hexyl]guanidine
CID 12991061
2-benzyl-1-(5-pyrrolidin-1-ylpentyl)guanidine
CID 22500555
2-benzyl-1-(4-hydroxypentyl)guanidine
CID 130174661
2-benzyl-1-[3-(pyridin-2-ylamino)propyl]guanidine
CID 51131507
1-octyl-2-(pyridin-3-ylmethyl)guanidine
CID 111023328
2-[[4-(dimethylamino)phenyl]methyl]-1-hexylguanidine
CID 111033144
2-benzyl-1-phenylguanidine
CID 12910062
2-[[4-(dimethylamino)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111033131
2-[(3-cyanophenyl)methyl]-1-hexylguanidine
CID 111052214
2-benzyl-1-iodoguanidine;sulfuric acid
CID 88653570
1-hexyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111077305
1-(3-phenoxypropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597912

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[8-[(N'-benzylcarbamimidoyl)amino]octyl]guanidine?
The IUPAC name of 2-benzyl-1-[8-[(N'-benzylcarbamimidoyl)amino]octyl]guanidine (CID 155530379) is 2-benzyl-1-[8-[(N'-benzylcarbamimidoyl)amino]octyl]guanidine.
What is the SMILES notation for 2-benzyl-1-[8-[(N'-benzylcarbamimidoyl)amino]octyl]guanidine?
The canonical SMILES for 2-benzyl-1-[8-[(N'-benzylcarbamimidoyl)amino]octyl]guanidine is N/C(=N\Cc1ccccc1)NCCCCCCCCN/C(N)=N/Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-[8-[(N'-benzylcarbamimidoyl)amino]octyl]guanidine?
The InChIKey is IDYJWMSACHFLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6/c25-23(29-19-21-13-7-5-8-14-21)27-17-11-3-1-2-4-12-18-28-24(26)30-20-22-15-9-6-10-16-22/h5-10,13-16H,1-4,11-12,17-20H2,(H3,25,27,29)(H3,26,28,30).
What are the key properties of 2-benzyl-1-[8-[(N'-benzylcarbamimidoyl)amino]octyl]guanidine?
2-benzyl-1-[8-[(N'-benzylcarbamimidoyl)amino]octyl]guanidine has a molecular weight of 408.59 g/mol, XLogP of 3.54, 13 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[8-[(N'-benzylcarbamimidoyl)amino]octyl]guanidine is sourced from PubChem (CID 155530379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).