2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide

C21H27IN4O3 — CID 111810747

IUPAC2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCCC(=O)N2Cc3ccccc3C2)cc1OC.I
InChIInChI=1S/C21H26N4O3.HI/c1-27-18-10-9-17(12-19(18)28-2)24-21(22)23-11-5-8-20(26)25-13-15-6-3-4-7-16(15)14-25;/h3-4,6-7,9-10,12H,5,8,11,13-14H2,1-2H3,(H3,22,23,24);1H
InChIKeyCWBUAODGBCYCOI-UHFFFAOYSA-N
MW510.38 g/mol
LogP3.37
Rot. Bonds7

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

2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide (PubChem CID 111810747) has the molecular formula C21H27IN4O3 and a molecular weight of 510.38 g/mol. Its IUPAC name is 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
PubChem CID111810747
Molecular FormulaC21H27IN4O3
Molecular Weight510.38 g/mol
Exact Mass510.11
IUPAC Name2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCCC(=O)N2Cc3ccccc3C2)cc1OC.I
InChIInChI=1S/C21H26N4O3.HI/c1-27-18-10-9-17(12-19(18)28-2)24-21(22)23-11-5-8-20(26)25-13-15-6-3-4-7-16(15)14-25;/h3-4,6-7,9-10,12H,5,8,11,13-14H2,1-2H3,(H3,22,23,24);1H
InChIKeyCWBUAODGBCYCOI-UHFFFAOYSA-N
XLogP3.37
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.38
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111810772
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3-methylphenyl)guanidine
CID 111810726
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3,5-dimethylphenyl)guanidine
CID 111810778
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethylphenyl)guanidine
CID 111810746
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111811097
1-(3,4-dimethoxyphenyl)-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111083550
1-(3,4-dimethoxyphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111067185
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111810790
propan-2-yl 4-[[amino-(3,4-dimethoxyanilino)methylidene]amino]butanoate
CID 110062014
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-hexylguanidine;hydroiodide
CID 111810799
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111559073
1-(3,4-dimethoxyphenyl)-2-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111803567

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide (CID 111810747) is 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCCC(=O)N2Cc3ccccc3C2)cc1OC.I.
What is the InChIKey of 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The InChIKey is CWBUAODGBCYCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3.HI/c1-27-18-10-9-17(12-19(18)28-2)24-21(22)23-11-5-8-20(26)25-13-15-6-3-4-7-16(15)14-25;/h3-4,6-7,9-10,12H,5,8,11,13-14H2,1-2H3,(H3,22,23,24);1H.
What are the key properties of 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 510.38 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111810747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).