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

C22H36IN5 — CID 111984656

IUPAC1-(1-butylpiperidin-4-yl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide
SMILESCCCCN1CCC(N/C(=N/C)NCCCc2c[nH]c3ccccc23)CC1.I
InChIInChI=1S/C22H35N5.HI/c1-3-4-14-27-15-11-19(12-16-27)26-22(23-2)24-13-7-8-18-17-25-21-10-6-5-9-20(18)21;/h5-6,9-10,17,19,25H,3-4,7-8,11-16H2,1-2H3,(H2,23,24,26);1H
InChIKeyPGJZYQRBXOFDHO-UHFFFAOYSA-N
MW497.47 g/mol
LogP4.15
Rot. Bonds8

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

1-(1-butylpiperidin-4-yl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111984656) has the molecular formula C22H36IN5 and a molecular weight of 497.47 g/mol. Its IUPAC name is 1-(1-butylpiperidin-4-yl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-butylpiperidin-4-yl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide
PubChem CID111984656
Molecular FormulaC22H36IN5
Molecular Weight497.47 g/mol
Exact Mass497.20
IUPAC Name1-(1-butylpiperidin-4-yl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide
SMILESCCCCN1CCC(N/C(=N/C)NCCCc2c[nH]c3ccccc23)CC1.I
InChIInChI=1S/C22H35N5.HI/c1-3-4-14-27-15-11-19(12-16-27)26-22(23-2)24-13-7-8-18-17-25-21-10-6-5-9-20(18)21;/h5-6,9-10,17,19,25H,3-4,7-8,11-16H2,1-2H3,(H2,23,24,26);1H
InChIKeyPGJZYQRBXOFDHO-UHFFFAOYSA-N
XLogP4.15
TPSA55.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 54.15
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

1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018200
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111984174
1-(1-butylpiperidin-4-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide
CID 111984660
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide
CID 111984252
methyl 4-[[N-[3-(1H-indol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111984563
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
CID 111984431
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 111984187
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-pentylguanidine
CID 111753236
1-[3-(azepan-1-yl)propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110996654
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111988908
2-methyl-1-(3-phenylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018452
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 111984168

Frequently Asked Questions

What is the IUPAC name of 1-(1-butylpiperidin-4-yl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1-butylpiperidin-4-yl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide (CID 111984656) is 1-(1-butylpiperidin-4-yl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1-butylpiperidin-4-yl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1-butylpiperidin-4-yl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide is CCCCN1CCC(N/C(=N/C)NCCCc2c[nH]c3ccccc23)CC1.I.
What is the InChIKey of 1-(1-butylpiperidin-4-yl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is PGJZYQRBXOFDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5.HI/c1-3-4-14-27-15-11-19(12-16-27)26-22(23-2)24-13-7-8-18-17-25-21-10-6-5-9-20(18)21;/h5-6,9-10,17,19,25H,3-4,7-8,11-16H2,1-2H3,(H2,23,24,26);1H.
What are the key properties of 1-(1-butylpiperidin-4-yl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide?
1-(1-butylpiperidin-4-yl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 497.47 g/mol, XLogP of 4.15, 8 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-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111984656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).