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

C21H34IN5 — CID 111018758

IUPAC2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCCc2c(C)[nH]c3ccccc23)CC1.I
InChIInChI=1S/C21H33N5.HI/c1-4-13-26-14-10-17(11-15-26)25-21(22-3)23-12-9-18-16(2)24-20-8-6-5-7-19(18)20;/h5-8,17,24H,4,9-15H2,1-3H3,(H2,22,23,25);1H
InChIKeyDZDOYTAZGFTWIK-UHFFFAOYSA-N
MW483.44 g/mol
LogP3.68
Rot. Bonds6

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

2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111018758) has the molecular formula C21H34IN5 and a molecular weight of 483.44 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111018758
Molecular FormulaC21H34IN5
Molecular Weight483.44 g/mol
Exact Mass483.19
IUPAC Name2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCCc2c(C)[nH]c3ccccc23)CC1.I
InChIInChI=1S/C21H33N5.HI/c1-4-13-26-14-10-17(11-15-26)25-21(22-3)23-12-9-18-16(2)24-20-8-6-5-7-19(18)20;/h5-8,17,24H,4,9-15H2,1-3H3,(H2,22,23,25);1H
InChIKeyDZDOYTAZGFTWIK-UHFFFAOYSA-N
XLogP3.68
TPSA55.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.44
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318557
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018200
2-methyl-1-(2-naphthalen-1-ylethyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111017595
2-methyl-1-(3-phenylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018452
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018446
1-(1-butylpiperidin-4-yl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide
CID 111984656
1-(3-anilinopropyl)-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017764
2-methyl-1-(1-propylpiperidin-4-yl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111019371
1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111834479
1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018128
2-methyl-1-(3-methylbutyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 110978462
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018490

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111018758) is 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/C)NCCc2c(C)[nH]c3ccccc23)CC1.I.
What is the InChIKey of 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is DZDOYTAZGFTWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5.HI/c1-4-13-26-14-10-17(11-15-26)25-21(22-3)23-12-9-18-16(2)24-20-8-6-5-7-19(18)20;/h5-8,17,24H,4,9-15H2,1-3H3,(H2,22,23,25);1H.
What are the key properties of 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 483.44 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111018758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).