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

C22H28N4O — CID 111558711

IUPAC1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(2-phenylethyl)guanidine
SMILESC/N=C(/NCCCC(=O)N1Cc2ccccc2C1)NCCc1ccccc1
InChIInChI=1S/C22H28N4O/c1-23-22(25-15-13-18-8-3-2-4-9-18)24-14-7-12-21(27)26-16-19-10-5-6-11-20(19)17-26/h2-6,8-11H,7,12-17H2,1H3,(H2,23,24,25)
InChIKeyVSNHIAJNUZIUBS-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.72
Rot. Bonds7

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

1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(2-phenylethyl)guanidine (PubChem CID 111558711) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(2-phenylethyl)guanidine
PubChem CID111558711
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(2-phenylethyl)guanidine
SMILESC/N=C(/NCCCC(=O)N1Cc2ccccc2C1)NCCc1ccccc1
InChIInChI=1S/C22H28N4O/c1-23-22(25-15-13-18-8-3-2-4-9-18)24-14-7-12-21(27)26-16-19-10-5-6-11-20(19)17-26/h2-6,8-11H,7,12-17H2,1H3,(H2,23,24,25)
InChIKeyVSNHIAJNUZIUBS-UHFFFAOYSA-N
XLogP2.72
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.72
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'}

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Related Compounds

1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111559094
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111558720
1-[(4-chlorophenyl)methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine
CID 111559108
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111558798
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-methylphenyl)methyl]guanidine;hydroiodide
CID 111559097
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199367
ethyl 4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanoate
CID 111135947
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111559136
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111558863
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111559026

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(2-phenylethyl)guanidine?
The IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(2-phenylethyl)guanidine (CID 111558711) is 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(2-phenylethyl)guanidine.
What is the SMILES notation for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(2-phenylethyl)guanidine?
The canonical SMILES for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(2-phenylethyl)guanidine is C/N=C(/NCCCC(=O)N1Cc2ccccc2C1)NCCc1ccccc1.
What is the InChIKey of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(2-phenylethyl)guanidine?
The InChIKey is VSNHIAJNUZIUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-23-22(25-15-13-18-8-3-2-4-9-18)24-14-7-12-21(27)26-16-19-10-5-6-11-20(19)17-26/h2-6,8-11H,7,12-17H2,1H3,(H2,23,24,25).
What are the key properties of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(2-phenylethyl)guanidine?
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(2-phenylethyl)guanidine has a molecular weight of 364.49 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(2-phenylethyl)guanidine is sourced from PubChem (CID 111558711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).