2-benzyl-1-[6-[(N'-benzylcarbamimidoyl)amino]hexyl]guanidine

C22H32N6 — CID 12991061

IUPAC2-benzyl-1-[6-[(N'-benzylcarbamimidoyl)amino]hexyl]guanidine
SMILESN/C(=N\Cc1ccccc1)NCCCCCCN/C(N)=N/Cc1ccccc1
InChIInChI=1S/C22H32N6/c23-21(27-17-19-11-5-3-6-12-19)25-15-9-1-2-10-16-26-22(24)28-18-20-13-7-4-8-14-20/h3-8,11-14H,1-2,9-10,15-18H2,(H3,23,25,27)(H3,24,26,28)
InChIKeyNBTZKPXOUPFPBQ-UHFFFAOYSA-N
MW380.54 g/mol
LogP2.76
Rot. Bonds11

About 2-benzyl-1-[6-[(N'-benzylcarbamimidoyl)amino]hexyl]guanidine

2-benzyl-1-[6-[(N'-benzylcarbamimidoyl)amino]hexyl]guanidine (PubChem CID 12991061) has the molecular formula C22H32N6 and a molecular weight of 380.54 g/mol. Its IUPAC name is 2-benzyl-1-[6-[(N'-benzylcarbamimidoyl)amino]hexyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1-[6-[(N'-benzylcarbamimidoyl)amino]hexyl]guanidine
PubChem CID12991061
Molecular FormulaC22H32N6
Molecular Weight380.54 g/mol
Exact Mass380.27
IUPAC Name2-benzyl-1-[6-[(N'-benzylcarbamimidoyl)amino]hexyl]guanidine
SMILESN/C(=N\Cc1ccccc1)NCCCCCCN/C(N)=N/Cc1ccccc1
InChIInChI=1S/C22H32N6/c23-21(27-17-19-11-5-3-6-12-19)25-15-9-1-2-10-16-26-22(24)28-18-20-13-7-4-8-14-20/h3-8,11-14H,1-2,9-10,15-18H2,(H3,23,25,27)(H3,24,26,28)
InChIKeyNBTZKPXOUPFPBQ-UHFFFAOYSA-N
XLogP2.76
TPSA100.82 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 52.76
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'}

Analyze 2-benzyl-1-[6-[(N'-benzylcarbamimidoyl)amino]hexyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-1-[8-[(N'-benzylcarbamimidoyl)amino]octyl]guanidine
CID 155530379
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-[6-[(N'-benzylcarbamimidoyl)amino]hexyl]guanidine?
The IUPAC name of 2-benzyl-1-[6-[(N'-benzylcarbamimidoyl)amino]hexyl]guanidine (CID 12991061) is 2-benzyl-1-[6-[(N'-benzylcarbamimidoyl)amino]hexyl]guanidine.
What is the SMILES notation for 2-benzyl-1-[6-[(N'-benzylcarbamimidoyl)amino]hexyl]guanidine?
The canonical SMILES for 2-benzyl-1-[6-[(N'-benzylcarbamimidoyl)amino]hexyl]guanidine is N/C(=N\Cc1ccccc1)NCCCCCCN/C(N)=N/Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-[6-[(N'-benzylcarbamimidoyl)amino]hexyl]guanidine?
The InChIKey is NBTZKPXOUPFPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6/c23-21(27-17-19-11-5-3-6-12-19)25-15-9-1-2-10-16-26-22(24)28-18-20-13-7-4-8-14-20/h3-8,11-14H,1-2,9-10,15-18H2,(H3,23,25,27)(H3,24,26,28).
What are the key properties of 2-benzyl-1-[6-[(N'-benzylcarbamimidoyl)amino]hexyl]guanidine?
2-benzyl-1-[6-[(N'-benzylcarbamimidoyl)amino]hexyl]guanidine has a molecular weight of 380.54 g/mol, XLogP of 2.76, 11 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[6-[(N'-benzylcarbamimidoyl)amino]hexyl]guanidine is sourced from PubChem (CID 12991061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).