3-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide

C19H33IN4O — CID 111204827

IUPAC3-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCCCCCCC(C)C)NCc1cccc(C(N)=O)c1.I
InChIInChI=1S/C19H32N4O.HI/c1-15(2)9-6-4-5-7-12-22-19(21-3)23-14-16-10-8-11-17(13-16)18(20)24;/h8,10-11,13,15H,4-7,9,12,14H2,1-3H3,(H2,20,24)(H2,21,22,23);1H
InChIKeyHSKVMNXYEUEGFR-UHFFFAOYSA-N
MW460.40 g/mol
LogP3.67
Rot. Bonds10

About 3-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide

3-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111204827) has the molecular formula C19H33IN4O and a molecular weight of 460.40 g/mol. Its IUPAC name is 3-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111204827
Molecular FormulaC19H33IN4O
Molecular Weight460.40 g/mol
Exact Mass460.17
IUPAC Name3-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCCCCCCC(C)C)NCc1cccc(C(N)=O)c1.I
InChIInChI=1S/C19H32N4O.HI/c1-15(2)9-6-4-5-7-12-22-19(21-3)23-14-16-10-8-11-17(13-16)18(20)24;/h8,10-11,13,15H,4-7,9,12,14H2,1-3H3,(H2,20,24)(H2,21,22,23);1H
InChIKeyHSKVMNXYEUEGFR-UHFFFAOYSA-N
XLogP3.67
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 53.67
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-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111162130
2-[3-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111986176
3-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111398306
3-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111398307
3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111325211
1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111580078
3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 110943743
2-methyl-1-(5-methylhexyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111580397
N-methyl-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111130447
N-methyl-4-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide
CID 111204588
3-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111357348
3-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111280087

Frequently Asked Questions

What is the IUPAC name of 3-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 3-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111204827) is 3-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 3-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 3-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCCCCCCC(C)C)NCc1cccc(C(N)=O)c1.I.
What is the InChIKey of 3-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is HSKVMNXYEUEGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O.HI/c1-15(2)9-6-4-5-7-12-22-19(21-3)23-14-16-10-8-11-17(13-16)18(20)24;/h8,10-11,13,15H,4-7,9,12,14H2,1-3H3,(H2,20,24)(H2,21,22,23);1H.
What are the key properties of 3-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
3-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 460.40 g/mol, XLogP of 3.67, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111204827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).