N-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide

C13H21IN4O — CID 111027913

IUPACN-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESCC(=O)NCCN/C(N)=N/CCc1ccccc1.I
InChIInChI=1S/C13H20N4O.HI/c1-11(18)15-9-10-17-13(14)16-8-7-12-5-3-2-4-6-12;/h2-6H,7-10H2,1H3,(H,15,18)(H3,14,16,17);1H
InChIKeyLGNARSHCCILOBA-UHFFFAOYSA-N
MW376.24 g/mol
LogP0.89
Rot. Bonds6

About N-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide

N-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide (PubChem CID 111027913) has the molecular formula C13H21IN4O and a molecular weight of 376.24 g/mol. Its IUPAC name is N-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
PubChem CID111027913
Molecular FormulaC13H21IN4O
Molecular Weight376.24 g/mol
Exact Mass376.08
IUPAC NameN-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESCC(=O)NCCN/C(N)=N/CCc1ccccc1.I
InChIInChI=1S/C13H20N4O.HI/c1-11(18)15-9-10-17-13(14)16-8-7-12-5-3-2-4-6-12;/h2-6H,7-10H2,1H3,(H,15,18)(H3,14,16,17);1H
InChIKeyLGNARSHCCILOBA-UHFFFAOYSA-N
XLogP0.89
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 50.89
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1,2-bis(2-phenylethyl)guanidine
CID 111022877
1-[2-(N-methylanilino)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
CID 111037435
1-(2-phenoxyethyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111028419
2-(3-methylbutyl)-1-(2-phenylethyl)guanidine
CID 111022873
1-[2-(3-chlorophenyl)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
CID 111031333
1-amino-2-(2-phenylethyl)guanidine;hydroiodide
CID 158954374
N-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111055575
1-acetamido-2-[N'-(2-phenylethyl)carbamimidoyl]guanidine
CID 123315426
2-[2-[benzyl(methyl)amino]ethyl]-1-(2-phenylethyl)guanidine
CID 111078707
2-(2-tert-butylsulfinylethyl)-1-(2-phenylethyl)guanidine;hydroiodide
CID 111811525
2-hexyl-1-(2-phenylethyl)guanidine
CID 111022881
2-octyl-1-(2-phenylethyl)guanidine
CID 10903026

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The IUPAC name of N-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide (CID 111027913) is N-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide is CC(=O)NCCN/C(N)=N/CCc1ccccc1.I.
What is the InChIKey of N-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The InChIKey is LGNARSHCCILOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O.HI/c1-11(18)15-9-10-17-13(14)16-8-7-12-5-3-2-4-6-12;/h2-6H,7-10H2,1H3,(H,15,18)(H3,14,16,17);1H.
What are the key properties of N-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
N-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide has a molecular weight of 376.24 g/mol, XLogP of 0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide is sourced from PubChem (CID 111027913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).