1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide

C20H42IN5O — CID 110998832

IUPAC1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCCC(=O)N1CCCC(C)C1.I
InChIInChI=1S/C20H41N5O.HI/c1-6-24(7-2)14-9-11-18(4)23-20(21-5)22-13-12-19(26)25-15-8-10-17(3)16-25;/h17-18H,6-16H2,1-5H3,(H2,21,22,23);1H
InChIKeyKTKWJXXECMSAQC-UHFFFAOYSA-N
MW495.49 g/mol
LogP2.93
Rot. Bonds10

About 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide

1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide (PubChem CID 110998832) has the molecular formula C20H42IN5O and a molecular weight of 495.49 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
PubChem CID110998832
Molecular FormulaC20H42IN5O
Molecular Weight495.49 g/mol
Exact Mass495.24
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCCC(=O)N1CCCC(C)C1.I
InChIInChI=1S/C20H41N5O.HI/c1-6-24(7-2)14-9-11-18(4)23-20(21-5)22-13-12-19(26)25-15-8-10-17(3)16-25;/h17-18H,6-16H2,1-5H3,(H2,21,22,23);1H
InChIKeyKTKWJXXECMSAQC-UHFFFAOYSA-N
XLogP2.93
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 52.93
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]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 110998186
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110998798
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 110998799
N-[5-(diethylamino)pentan-2-yl]-3-methylpiperidine-1-carboxamide
CID 116653952
1-hexyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111162197
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
CID 111826758
1-[2-(azepan-1-yl)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
CID 110998052
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110998063
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111010893
N',3,5-trimethyl-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperidine-1-carboximidamide;hydroiodide
CID 111154717
1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
CID 111834020
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111404802

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide (CID 110998832) is 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide is CCN(CC)CCCC(C)N/C(=N\C)NCCC(=O)N1CCCC(C)C1.I.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide?
The InChIKey is KTKWJXXECMSAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N5O.HI/c1-6-24(7-2)14-9-11-18(4)23-20(21-5)22-13-12-19(26)25-15-8-10-17(3)16-25;/h17-18H,6-16H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide?
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide has a molecular weight of 495.49 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide is sourced from PubChem (CID 110998832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).