1-[2-(azepan-1-yl)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide

C19H42IN5 — CID 110998052

IUPAC1-[2-(azepan-1-yl)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCCN1CCCCCC1.I
InChIInChI=1S/C19H41N5.HI/c1-5-23(6-2)16-11-12-18(3)22-19(20-4)21-13-17-24-14-9-7-8-10-15-24;/h18H,5-17H2,1-4H3,(H2,20,21,22);1H
InChIKeyVRYXHXIOZFXMHK-UHFFFAOYSA-N
MW467.48 g/mol
LogP3.16
Rot. Bonds10

About 1-[2-(azepan-1-yl)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide

1-[2-(azepan-1-yl)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide (PubChem CID 110998052) has the molecular formula C19H42IN5 and a molecular weight of 467.48 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
PubChem CID110998052
Molecular FormulaC19H42IN5
Molecular Weight467.48 g/mol
Exact Mass467.25
IUPAC Name1-[2-(azepan-1-yl)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCCN1CCCCCC1.I
InChIInChI=1S/C19H41N5.HI/c1-5-23(6-2)16-11-12-18(3)22-19(20-4)21-13-17-24-14-9-7-8-10-15-24;/h18H,5-17H2,1-4H3,(H2,20,21,22);1H
InChIKeyVRYXHXIOZFXMHK-UHFFFAOYSA-N
XLogP3.16
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110999736
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110998063
1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine
CID 110999737
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
CID 111826758
2-methyl-1-(5-methylhexan-2-yl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111204089
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 110998186
1-[5-(diethylamino)pentan-2-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine
CID 110998001
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 110999825
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000762
1-[2-(azepan-1-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235502
1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416482
1-[5-(diethylamino)pentan-2-yl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 110998322

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(azepan-1-yl)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide (CID 110998052) is 1-[2-(azepan-1-yl)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(azepan-1-yl)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(azepan-1-yl)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide is CCN(CC)CCCC(C)N/C(=N\C)NCCN1CCCCCC1.I.
What is the InChIKey of 1-[2-(azepan-1-yl)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide?
The InChIKey is VRYXHXIOZFXMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41N5.HI/c1-5-23(6-2)16-11-12-18(3)22-19(20-4)21-13-17-24-14-9-7-8-10-15-24;/h18H,5-17H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(azepan-1-yl)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide?
1-[2-(azepan-1-yl)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide has a molecular weight of 467.48 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110998052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).