4-[[[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C22H38IN5O — CID 111874688

IUPAC4-[[[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(\NCCCN(C)C1CCCCC1)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C22H37N5O.HI/c1-23-22(24-15-8-16-27(4)20-9-6-5-7-10-20)25-17-18-11-13-19(14-12-18)21(28)26(2)3;/h11-14,20H,5-10,15-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyVIVAXAORJQRTCD-UHFFFAOYSA-N
MW515.48 g/mol
LogP3.33
Rot. Bonds8

About 4-[[[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111874688) has the molecular formula C22H38IN5O and a molecular weight of 515.48 g/mol. Its IUPAC name is 4-[[[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111874688
Molecular FormulaC22H38IN5O
Molecular Weight515.48 g/mol
Exact Mass515.21
IUPAC Name4-[[[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(\NCCCN(C)C1CCCCC1)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C22H37N5O.HI/c1-23-22(24-15-8-16-27(4)20-9-6-5-7-10-20)25-17-18-11-13-19(14-12-18)21(28)26(2)3;/h11-14,20H,5-10,15-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyVIVAXAORJQRTCD-UHFFFAOYSA-N
XLogP3.33
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze 4-[[[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide with MolForge

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Related Compounds

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
4-[[[[3-[cyclohexyl(methyl)amino]propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873474
4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111149451
1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940680
1-[3-[cyclohexyl(methyl)amino]propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111202245
4-[[[N-[3-(dipropylamino)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111874541
N,N-dimethyl-4-[[(N'-methyl-N-nonylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111386192
4-[[[N-[2-[(2-cyclopentylacetyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111874985
N,N-dimethyl-4-[[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111371487
1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376971
4-[[[N-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111872809

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111874688) is 4-[[[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is C/N=C(\NCCCN(C)C1CCCCC1)NCc1ccc(C(=O)N(C)C)cc1.I.
What is the InChIKey of 4-[[[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is VIVAXAORJQRTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O.HI/c1-23-22(24-15-8-16-27(4)20-9-6-5-7-10-20)25-17-18-11-13-19(14-12-18)21(28)26(2)3;/h11-14,20H,5-10,15-17H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 4-[[[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 515.48 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111874688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).