N-benzyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide

C17H29IN4OS — CID 111626391

IUPACN-benzyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCCCSC)NCCC(=O)NCc1ccccc1.I
InChIInChI=1S/C17H28N4OS.HI/c1-18-17(19-11-6-7-13-23-2)20-12-10-16(22)21-14-15-8-4-3-5-9-15;/h3-5,8-9H,6-7,10-14H2,1-2H3,(H,21,22)(H2,18,19,20);1H
InChIKeyHUXPOYFQGDCAQT-UHFFFAOYSA-N
MW464.42 g/mol
LogP2.62
Rot. Bonds10

About N-benzyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide

N-benzyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111626391) has the molecular formula C17H29IN4OS and a molecular weight of 464.42 g/mol. Its IUPAC name is N-benzyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111626391
Molecular FormulaC17H29IN4OS
Molecular Weight464.42 g/mol
Exact Mass464.11
IUPAC NameN-benzyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCCCSC)NCCC(=O)NCc1ccccc1.I
InChIInChI=1S/C17H28N4OS.HI/c1-18-17(19-11-6-7-13-23-2)20-12-10-16(22)21-14-15-8-4-3-5-9-15;/h3-5,8-9H,6-7,10-14H2,1-2H3,(H,21,22)(H2,18,19,20);1H
InChIKeyHUXPOYFQGDCAQT-UHFFFAOYSA-N
XLogP2.62
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626015
N-benzyl-3-[(N-butyl-N'-methylcarbamimidoyl)amino]propanamide
CID 111152016
N-benzyl-3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111627825
N-benzyl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide
CID 111225373
N-benzyl-3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111345368
N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111628299
2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111628647
N-benzyl-3-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111947217
N-benzyl-3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]propanamide
CID 110981329
N-benzyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide
CID 109472981
N-benzyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111403784
methyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111628427

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-benzyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide (CID 111626391) is N-benzyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-benzyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-benzyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(\NCCCCSC)NCCC(=O)NCc1ccccc1.I.
What is the InChIKey of N-benzyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is HUXPOYFQGDCAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4OS.HI/c1-18-17(19-11-6-7-13-23-2)20-12-10-16(22)21-14-15-8-4-3-5-9-15;/h3-5,8-9H,6-7,10-14H2,1-2H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of N-benzyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide?
N-benzyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 464.42 g/mol, XLogP of 2.62, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111626391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).