3-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylbenzamide;hydroiodide

C17H29IN4O — CID 111817647

IUPAC3-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCCCCC/N=C(\N)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C17H28N4O.HI/c1-3-4-5-6-11-20-17(18)21-12-10-14-8-7-9-15(13-14)16(22)19-2;/h7-9,13H,3-6,10-12H2,1-2H3,(H,19,22)(H3,18,20,21);1H
InChIKeyKHCSRRGTIUCBGJ-UHFFFAOYSA-N
MW432.35 g/mol
LogP2.69
Rot. Bonds9

About 3-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylbenzamide;hydroiodide

3-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylbenzamide;hydroiodide (PubChem CID 111817647) has the molecular formula C17H29IN4O and a molecular weight of 432.35 g/mol. Its IUPAC name is 3-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylbenzamide;hydroiodide
PubChem CID111817647
Molecular FormulaC17H29IN4O
Molecular Weight432.35 g/mol
Exact Mass432.14
IUPAC Name3-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCCCCC/N=C(\N)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C17H28N4O.HI/c1-3-4-5-6-11-20-17(18)21-12-10-14-8-7-9-15(13-14)16(22)19-2;/h7-9,13H,3-6,10-12H2,1-2H3,(H,19,22)(H3,18,20,21);1H
InChIKeyKHCSRRGTIUCBGJ-UHFFFAOYSA-N
XLogP2.69
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 52.69
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-[2-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]benzamide
CID 111634033
N-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 111633886
2-octyl-1-(2-phenylethyl)guanidine
CID 10903026
2-hexyl-1-(2-phenylethyl)guanidine
CID 111022881
3-[[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111058808
3-[2-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633411
N-[2-[(N'-octylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111042780
3-[2-[[N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634617
3-[2-[[N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633206
3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111071113
N-[3-[[amino-(octylamino)methylidene]amino]propyl]benzamide
CID 111094065
3-[[[amino(butylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058612

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylbenzamide;hydroiodide (CID 111817647) is 3-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylbenzamide;hydroiodide is CCCCCC/N=C(\N)NCCc1cccc(C(=O)NC)c1.I.
What is the InChIKey of 3-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylbenzamide;hydroiodide?
The InChIKey is KHCSRRGTIUCBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O.HI/c1-3-4-5-6-11-20-17(18)21-12-10-14-8-7-9-15(13-14)16(22)19-2;/h7-9,13H,3-6,10-12H2,1-2H3,(H,19,22)(H3,18,20,21);1H.
What are the key properties of 3-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylbenzamide;hydroiodide?
3-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylbenzamide;hydroiodide has a molecular weight of 432.35 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111817647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).