2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyphenyl)guanidine;hydroiodide

C20H25IN4O2 — CID 111810993

IUPAC2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/CCCC(=O)N1CCc2ccccc21.I
InChIInChI=1S/C20H24N4O2.HI/c1-26-18-10-5-3-8-16(18)23-20(21)22-13-6-11-19(25)24-14-12-15-7-2-4-9-17(15)24;/h2-5,7-10H,6,11-14H2,1H3,(H3,21,22,23);1H
InChIKeyJZTBQIAYPLRIKD-UHFFFAOYSA-N
MW480.35 g/mol
LogP3.41
Rot. Bonds6

About 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyphenyl)guanidine;hydroiodide

2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111810993) has the molecular formula C20H25IN4O2 and a molecular weight of 480.35 g/mol. Its IUPAC name is 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
PubChem CID111810993
Molecular FormulaC20H25IN4O2
Molecular Weight480.35 g/mol
Exact Mass480.10
IUPAC Name2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/CCCC(=O)N1CCc2ccccc21.I
InChIInChI=1S/C20H24N4O2.HI/c1-26-18-10-5-3-8-16(18)23-20(21)22-13-6-11-19(25)24-14-12-15-7-2-4-9-17(15)24;/h2-5,7-10H,6,11-14H2,1H3,(H3,21,22,23);1H
InChIKeyJZTBQIAYPLRIKD-UHFFFAOYSA-N
XLogP3.41
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.35
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111810995
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 111117837
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111811001
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(2-methoxyphenyl)urea
CID 46383478
1-(2,3-dihydroindol-1-yl)-2-(2-methoxyanilino)ethanone
CID 9080490
1-(2-methoxyphenyl)-2-(3-oxo-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111054622
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111810772
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1,1,3,3-tetramethylguanidine
CID 111811004
1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111088824
2-[3-(dimethylamino)propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111023855
N'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]thiomorpholine-4-carboximidamide
CID 111810992

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyphenyl)guanidine;hydroiodide (CID 111810993) is 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyphenyl)guanidine;hydroiodide is COc1ccccc1N/C(N)=N/CCCC(=O)N1CCc2ccccc21.I.
What is the InChIKey of 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is JZTBQIAYPLRIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2.HI/c1-26-18-10-5-3-8-16(18)23-20(21)22-13-6-11-19(25)24-14-12-15-7-2-4-9-17(15)24;/h2-5,7-10H,6,11-14H2,1H3,(H3,21,22,23);1H.
What are the key properties of 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 480.35 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111810993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).