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

C19H31IN4O — CID 111947686

IUPAC4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCCCC1CCCCC1)NCc1ccc(C(N)=O)cc1.I
InChIInChI=1S/C19H30N4O.HI/c1-21-19(22-13-5-8-15-6-3-2-4-7-15)23-14-16-9-11-17(12-10-16)18(20)24;/h9-12,15H,2-8,13-14H2,1H3,(H2,20,24)(H2,21,22,23);1H
InChIKeyXKNKFALXGCCICR-UHFFFAOYSA-N
MW458.39 g/mol
LogP3.43
Rot. Bonds7

About 4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111947686) has the molecular formula C19H31IN4O and a molecular weight of 458.39 g/mol. Its IUPAC name is 4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111947686
Molecular FormulaC19H31IN4O
Molecular Weight458.39 g/mol
Exact Mass458.15
IUPAC Name4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCCCC1CCCCC1)NCc1ccc(C(N)=O)cc1.I
InChIInChI=1S/C19H30N4O.HI/c1-21-19(22-13-5-8-15-6-3-2-4-7-15)23-14-16-9-11-17(12-10-16)18(20)24;/h9-12,15H,2-8,13-14H2,1H3,(H2,20,24)(H2,21,22,23);1H
InChIKeyXKNKFALXGCCICR-UHFFFAOYSA-N
XLogP3.43
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 53.43
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

4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111947687
4-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111608883
4-[[[N-(2-cyclopentylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 86778582
1-[(4-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide
CID 111946674
4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111198841
N-benzyl-3-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111947217
1-(3-cyclopropylpropyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111794203
4-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111239171
4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzamide
CID 111415621
4-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111401012
N-[4-[2-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111947212
4-[[[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874688

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111947686) is 4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCCCC1CCCCC1)NCc1ccc(C(N)=O)cc1.I.
What is the InChIKey of 4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is XKNKFALXGCCICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O.HI/c1-21-19(22-13-5-8-15-6-3-2-4-7-15)23-14-16-9-11-17(12-10-16)18(20)24;/h9-12,15H,2-8,13-14H2,1H3,(H2,20,24)(H2,21,22,23);1H.
What are the key properties of 4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 458.39 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111947686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).