1-[3-[cyclohexyl(methyl)amino]propyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide

C21H46IN5 — CID 110998060

IUPAC1-[3-[cyclohexyl(methyl)amino]propyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCCCN(C)C1CCCCC1.I
InChIInChI=1S/C21H45N5.HI/c1-6-26(7-2)18-11-13-19(3)24-21(22-4)23-16-12-17-25(5)20-14-9-8-10-15-20;/h19-20H,6-18H2,1-5H3,(H2,22,23,24);1H
InChIKeyVCILAFJAOPFNCN-UHFFFAOYSA-N
MW495.54 g/mol
LogP3.93
Rot. Bonds12

About 1-[3-[cyclohexyl(methyl)amino]propyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide

1-[3-[cyclohexyl(methyl)amino]propyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide (PubChem CID 110998060) has the molecular formula C21H46IN5 and a molecular weight of 495.54 g/mol. Its IUPAC name is 1-[3-[cyclohexyl(methyl)amino]propyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[cyclohexyl(methyl)amino]propyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
PubChem CID110998060
Molecular FormulaC21H46IN5
Molecular Weight495.54 g/mol
Exact Mass495.28
IUPAC Name1-[3-[cyclohexyl(methyl)amino]propyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCCCN(C)C1CCCCC1.I
InChIInChI=1S/C21H45N5.HI/c1-6-26(7-2)18-11-13-19(3)24-21(22-4)23-16-12-17-25(5)20-14-9-8-10-15-20;/h19-20H,6-18H2,1-5H3,(H2,22,23,24);1H
InChIKeyVCILAFJAOPFNCN-UHFFFAOYSA-N
XLogP3.93
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 53.93
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'}

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Related Compounds

1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
CID 111834020
1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227628
1-[5-(diethylamino)pentan-2-yl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine;hydroiodide
CID 110998176
1-[5-(diethylamino)pentan-2-yl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 110998322
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111236038
1-[2-(azepan-1-yl)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
CID 110998052
1-[5-(diethylamino)pentan-2-yl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine
CID 110998971
1-[5-(diethylamino)pentan-2-yl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 110998382
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110999621
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 110998580
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 110998832
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
CID 111826758

Frequently Asked Questions

What is the IUPAC name of 1-[3-[cyclohexyl(methyl)amino]propyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-[cyclohexyl(methyl)amino]propyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide (CID 110998060) is 1-[3-[cyclohexyl(methyl)amino]propyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-[cyclohexyl(methyl)amino]propyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-[cyclohexyl(methyl)amino]propyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide is CCN(CC)CCCC(C)N/C(=N\C)NCCCN(C)C1CCCCC1.I.
What is the InChIKey of 1-[3-[cyclohexyl(methyl)amino]propyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide?
The InChIKey is VCILAFJAOPFNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45N5.HI/c1-6-26(7-2)18-11-13-19(3)24-21(22-4)23-16-12-17-25(5)20-14-9-8-10-15-20;/h19-20H,6-18H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 1-[3-[cyclohexyl(methyl)amino]propyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide?
1-[3-[cyclohexyl(methyl)amino]propyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide has a molecular weight of 495.54 g/mol, XLogP of 3.93, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[cyclohexyl(methyl)amino]propyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110998060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).