2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine

C21H26N4O3 — CID 111810772

IUPAC2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/CCCC(=O)N2Cc3ccccc3C2)c1
InChIInChI=1S/C21H26N4O3/c1-27-17-9-10-19(28-2)18(12-17)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)
InChIKeyGJNXZDLDPXCPNK-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.75
Rot. Bonds7

About 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine

2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine (PubChem CID 111810772) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine
PubChem CID111810772
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/CCCC(=O)N2Cc3ccccc3C2)c1
InChIInChI=1S/C21H26N4O3/c1-27-17-9-10-19(28-2)18(12-17)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)
InChIKeyGJNXZDLDPXCPNK-UHFFFAOYSA-N
XLogP2.75
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.75
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'}

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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-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111810747
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111811097
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3,5-dimethylphenyl)guanidine
CID 111810778
1-(2,5-dimethoxyphenyl)-2-[3-(dimethylamino)propyl]guanidine
CID 111023903
1-(2,5-dimethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061953
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3-methylphenyl)guanidine
CID 111810726
1-(2,5-dimethoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111091666
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethylphenyl)guanidine
CID 111810746
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111067352
1-(2,5-dimethoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111058327
1-(2,5-dimethoxyphenyl)-2-[3-(N-methylanilino)propyl]guanidine
CID 111029946

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine?
The IUPAC name of 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine (CID 111810772) is 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine.
What is the SMILES notation for 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine?
The canonical SMILES for 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine is COc1ccc(OC)c(N/C(N)=N/CCCC(=O)N2Cc3ccccc3C2)c1.
What is the InChIKey of 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine?
The InChIKey is GJNXZDLDPXCPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-27-17-9-10-19(28-2)18(12-17)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).
What are the key properties of 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine?
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine has a molecular weight of 382.46 g/mol, XLogP of 2.75, 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-(2,5-dimethoxyphenyl)guanidine is sourced from PubChem (CID 111810772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).