3-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide

C16H27IN4O — CID 111162130

IUPAC3-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
SMILESCCCCCCN/C(=N\C)NCc1cccc(C(N)=O)c1.I
InChIInChI=1S/C16H26N4O.HI/c1-3-4-5-6-10-19-16(18-2)20-12-13-8-7-9-14(11-13)15(17)21;/h7-9,11H,3-6,10,12H2,1-2H3,(H2,17,21)(H2,18,19,20);1H
InChIKeyXMECBDNEYTVPKF-UHFFFAOYSA-N
MW418.32 g/mol
LogP2.65
Rot. Bonds8

About 3-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide

3-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide (PubChem CID 111162130) has the molecular formula C16H27IN4O and a molecular weight of 418.32 g/mol. Its IUPAC name is 3-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
PubChem CID111162130
Molecular FormulaC16H27IN4O
Molecular Weight418.32 g/mol
Exact Mass418.12
IUPAC Name3-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
SMILESCCCCCCN/C(=N\C)NCc1cccc(C(N)=O)c1.I
InChIInChI=1S/C16H26N4O.HI/c1-3-4-5-6-10-19-16(18-2)20-12-13-8-7-9-14(11-13)15(17)21;/h7-9,11H,3-6,10,12H2,1-2H3,(H2,17,21)(H2,18,19,20);1H
InChIKeyXMECBDNEYTVPKF-UHFFFAOYSA-N
XLogP2.65
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 52.65
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

3-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111204827
N-methyl-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111130447
3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111325211
3-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111398306
N-[2-(dimethylamino)ethyl]-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide
CID 111128769
1-[(3-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128366
3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-N-propylbenzamide;hydroiodide
CID 111228390
3-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111398307
3-[2-[(N-hexyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668679
3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 110943743
3-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111280087
1-[(3-methoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111129786

Frequently Asked Questions

What is the IUPAC name of 3-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide?
The IUPAC name of 3-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide (CID 111162130) is 3-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 3-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 3-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide is CCCCCCN/C(=N\C)NCc1cccc(C(N)=O)c1.I.
What is the InChIKey of 3-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide?
The InChIKey is XMECBDNEYTVPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O.HI/c1-3-4-5-6-10-19-16(18-2)20-12-13-8-7-9-14(11-13)15(17)21;/h7-9,11H,3-6,10,12H2,1-2H3,(H2,17,21)(H2,18,19,20);1H.
What are the key properties of 3-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide?
3-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide has a molecular weight of 418.32 g/mol, XLogP of 2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111162130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).