1-(1-butylpiperidin-4-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide

C23H38IN5 — CID 111984660

IUPAC1-(1-butylpiperidin-4-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide
SMILESCCCCN1CCC(N/C(=N/CCCc2c[nH]c3ccccc23)NCC)CC1.I
InChIInChI=1S/C23H37N5.HI/c1-3-5-15-28-16-12-20(13-17-28)27-23(24-4-2)25-14-8-9-19-18-26-22-11-7-6-10-21(19)22;/h6-7,10-11,18,20,26H,3-5,8-9,12-17H2,1-2H3,(H2,24,25,27);1H
InChIKeyHBHFPBJHXFGFOO-UHFFFAOYSA-N
MW511.50 g/mol
LogP4.54
Rot. Bonds9

About 1-(1-butylpiperidin-4-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide

1-(1-butylpiperidin-4-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide (PubChem CID 111984660) has the molecular formula C23H38IN5 and a molecular weight of 511.50 g/mol. Its IUPAC name is 1-(1-butylpiperidin-4-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-butylpiperidin-4-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide
PubChem CID111984660
Molecular FormulaC23H38IN5
Molecular Weight511.50 g/mol
Exact Mass511.22
IUPAC Name1-(1-butylpiperidin-4-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide
SMILESCCCCN1CCC(N/C(=N/CCCc2c[nH]c3ccccc23)NCC)CC1.I
InChIInChI=1S/C23H37N5.HI/c1-3-5-15-28-16-12-20(13-17-28)27-23(24-4-2)25-14-8-9-19-18-26-22-11-7-6-10-21(19)22;/h6-7,10-11,18,20,26H,3-5,8-9,12-17H2,1-2H3,(H2,24,25,27);1H
InChIKeyHBHFPBJHXFGFOO-UHFFFAOYSA-N
XLogP4.54
TPSA55.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 54.54
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

2-[4-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide
CID 111984330
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(1H-indol-3-yl)propyl]guanidine
CID 111979481
1-(1-butylpiperidin-4-yl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide
CID 111984656
1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine
CID 111984261
1-cyclopentyl-3-ethyl-2-[2-(1H-indol-3-yl)ethyl]guanidine
CID 110990949
1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 111984624
N-cyclopropyl-3-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide
CID 111985074
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018200
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111918736
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(1H-indol-3-yl)propyl]guanidine
CID 109440287
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide
CID 111989460
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 110996346

Frequently Asked Questions

What is the IUPAC name of 1-(1-butylpiperidin-4-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-butylpiperidin-4-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide (CID 111984660) is 1-(1-butylpiperidin-4-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-butylpiperidin-4-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-butylpiperidin-4-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide is CCCCN1CCC(N/C(=N/CCCc2c[nH]c3ccccc23)NCC)CC1.I.
What is the InChIKey of 1-(1-butylpiperidin-4-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide?
The InChIKey is HBHFPBJHXFGFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5.HI/c1-3-5-15-28-16-12-20(13-17-28)27-23(24-4-2)25-14-8-9-19-18-26-22-11-7-6-10-21(19)22;/h6-7,10-11,18,20,26H,3-5,8-9,12-17H2,1-2H3,(H2,24,25,27);1H.
What are the key properties of 1-(1-butylpiperidin-4-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide?
1-(1-butylpiperidin-4-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide has a molecular weight of 511.50 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butylpiperidin-4-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111984660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).