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

C24H32N4O4 — CID 111558863

IUPAC1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(/NCCCC(=O)N1Cc2ccccc2C1)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H32N4O4/c1-25-24(27-14-17-12-20(30-2)23(32-4)21(13-17)31-3)26-11-7-10-22(29)28-15-18-8-5-6-9-19(18)16-28/h5-6,8-9,12-13H,7,10-11,14-16H2,1-4H3,(H2,25,26,27)
InChIKeyWQOHUKFIMHPANR-UHFFFAOYSA-N
MW440.54 g/mol
LogP2.70
Rot. Bonds9

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

1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111558863) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111558863
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Name1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(/NCCCC(=O)N1Cc2ccccc2C1)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H32N4O4/c1-25-24(27-14-17-12-20(30-2)23(32-4)21(13-17)31-3)26-11-7-10-22(29)28-15-18-8-5-6-9-19(18)16-28/h5-6,8-9,12-13H,7,10-11,14-16H2,1-4H3,(H2,25,26,27)
InChIKeyWQOHUKFIMHPANR-UHFFFAOYSA-N
XLogP2.70
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[(4-chlorophenyl)methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine
CID 111559108
1-[(4-chlorophenyl)methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide
CID 111559107
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111559159
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111558711
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide
CID 111559045
1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376920
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111559097
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111558696
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111558694
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111558720
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111559094

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111558863) is 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine is C/N=C(/NCCCC(=O)N1Cc2ccccc2C1)NCc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is WQOHUKFIMHPANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-25-24(27-14-17-12-20(30-2)23(32-4)21(13-17)31-3)26-11-7-10-22(29)28-15-18-8-5-6-9-19(18)16-28/h5-6,8-9,12-13H,7,10-11,14-16H2,1-4H3,(H2,25,26,27).
What are the key properties of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 440.54 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111558863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).