2-butyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide

C16H27IN4 — CID 111088770

IUPAC2-butyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide
SMILESCCCC/N=C(\N)NCCN1c2ccccc2CC1C.I
InChIInChI=1S/C16H26N4.HI/c1-3-4-9-18-16(17)19-10-11-20-13(2)12-14-7-5-6-8-15(14)20;/h5-8,13H,3-4,9-12H2,1-2H3,(H3,17,18,19);1H
InChIKeySHWQPFKHZDOTPG-UHFFFAOYSA-N
MW402.32 g/mol
LogP2.76
Rot. Bonds6

About 2-butyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide

2-butyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111088770) has the molecular formula C16H27IN4 and a molecular weight of 402.32 g/mol. Its IUPAC name is 2-butyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-butyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide
PubChem CID111088770
Molecular FormulaC16H27IN4
Molecular Weight402.32 g/mol
Exact Mass402.13
IUPAC Name2-butyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide
SMILESCCCC/N=C(\N)NCCN1c2ccccc2CC1C.I
InChIInChI=1S/C16H26N4.HI/c1-3-4-9-18-16(17)19-10-11-20-13(2)12-14-7-5-6-8-15(14)20;/h5-8,13H,3-4,9-12H2,1-2H3,(H3,17,18,19);1H
InChIKeySHWQPFKHZDOTPG-UHFFFAOYSA-N
XLogP2.76
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 52.76
H-Bond Donors ≤ 52
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-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-(2-methylpropyl)guanidine
CID 111088779
1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 111088791
2-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide
CID 110917258
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide
CID 111088806
1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971986
2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide
CID 111896094
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide
CID 111407100
2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine
CID 111896095
1-(1-methoxypropan-2-yl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine
CID 111088821
2-[(1-methyl-2,3-dihydroindol-2-yl)methyl]-1-pentylguanidine
CID 70579765
trans-(1R,3R)-3-amino-N-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethyl]cyclopentane-1-carboxamide
CID 124688900
cis-(1R,3S)-3-amino-N-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethyl]cyclopentane-1-carboxamide
CID 125120867

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-butyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide (CID 111088770) is 2-butyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-butyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-butyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide is CCCC/N=C(\N)NCCN1c2ccccc2CC1C.I.
What is the InChIKey of 2-butyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is SHWQPFKHZDOTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4.HI/c1-3-4-9-18-16(17)19-10-11-20-13(2)12-14-7-5-6-8-15(14)20;/h5-8,13H,3-4,9-12H2,1-2H3,(H3,17,18,19);1H.
What are the key properties of 2-butyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide?
2-butyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 402.32 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111088770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).