N-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide

C17H29IN4O — CID 111633886

IUPACN-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
SMILESCCCCCN/C(=N\C)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C17H28N4O.HI/c1-4-5-6-11-20-17(19-3)21-12-10-14-8-7-9-15(13-14)16(22)18-2;/h7-9,13H,4-6,10-12H2,1-3H3,(H,18,22)(H2,19,20,21);1H
InChIKeyFWRLNISVNRGDOU-UHFFFAOYSA-N
MW432.35 g/mol
LogP2.56
Rot. Bonds8

About N-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide

N-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide (PubChem CID 111633886) has the molecular formula C17H29IN4O and a molecular weight of 432.35 g/mol. Its IUPAC name is N-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
PubChem CID111633886
Molecular FormulaC17H29IN4O
Molecular Weight432.35 g/mol
Exact Mass432.14
IUPAC NameN-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
SMILESCCCCCN/C(=N\C)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C17H28N4O.HI/c1-4-5-6-11-20-17(19-3)21-12-10-14-8-7-9-15(13-14)16(22)18-2;/h7-9,13H,4-6,10-12H2,1-3H3,(H,18,22)(H2,19,20,21);1H
InChIKeyFWRLNISVNRGDOU-UHFFFAOYSA-N
XLogP2.56
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 52.56
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

N-methyl-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111130447
3-[2-[[N-[3-(dipropylamino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634394
3-[2-[[N-[3-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634579
methyl 7-[[N'-methyl-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111632181
3-[2-[(N-hexyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668679
N-methyl-3-[2-[[N'-methyl-N-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111631602
N-methyl-3-[2-[[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 111632711
3-[2-[[N-[2-[ethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632247
N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111631991
N-methyl-3-[2-[[N'-methyl-N-(3-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111632025
3-[2-[[N-[3-[benzyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633862
N-methyl-3-[2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111631794

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide?
The IUPAC name of N-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide (CID 111633886) is N-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for N-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for N-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide is CCCCCN/C(=N\C)NCCc1cccc(C(=O)NC)c1.I.
What is the InChIKey of N-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide?
The InChIKey is FWRLNISVNRGDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O.HI/c1-4-5-6-11-20-17(19-3)21-12-10-14-8-7-9-15(13-14)16(22)18-2;/h7-9,13H,4-6,10-12H2,1-3H3,(H,18,22)(H2,19,20,21);1H.
What are the key properties of N-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide?
N-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide has a molecular weight of 432.35 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111633886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).