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

C17H26N4O — CID 111117793

IUPAC1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine
SMILESCCC(C)N/C(N)=N/CCCC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C17H26N4O/c1-3-13(2)20-17(18)19-10-6-9-16(22)21-11-14-7-4-5-8-15(14)12-21/h4-5,7-8,13H,3,6,9-12H2,1-2H3,(H3,18,19,20)
InChIKeyVVZZACCTPQWLBQ-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.01
Rot. Bonds6

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

1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine (PubChem CID 111117793) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine
PubChem CID111117793
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine
SMILESCCC(C)N/C(N)=N/CCCC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C17H26N4O/c1-3-13(2)20-17(18)19-10-6-9-16(22)21-11-14-7-4-5-8-15(14)12-21/h4-5,7-8,13H,3,6,9-12H2,1-2H3,(H3,18,19,20)
InChIKeyVVZZACCTPQWLBQ-UHFFFAOYSA-N
XLogP2.01
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.01
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-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine;hydroiodide
CID 111117792
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethylphenyl)guanidine
CID 111810746
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-hexylguanidine;hydroiodide
CID 111810799
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-propan-2-ylguanidine
CID 111827369
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]-1,1-diethylguanidine;hydroiodide
CID 111810791
1-tert-butyl-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]guanidine;hydroiodide
CID 111811099
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3-methylphenyl)guanidine
CID 111810726
N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-methylpiperidine-1-carboximidamide
CID 111810724
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111810747
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-propylguanidine;hydroiodide
CID 111811089
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111810772

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine?
The IUPAC name of 1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine (CID 111117793) is 1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine?
The canonical SMILES for 1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine is CCC(C)N/C(N)=N/CCCC(=O)N1Cc2ccccc2C1.
What is the InChIKey of 1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine?
The InChIKey is VVZZACCTPQWLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/c1-3-13(2)20-17(18)19-10-6-9-16(22)21-11-14-7-4-5-8-15(14)12-21/h4-5,7-8,13H,3,6,9-12H2,1-2H3,(H3,18,19,20).
What are the key properties of 1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine?
1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine has a molecular weight of 302.42 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine is sourced from PubChem (CID 111117793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).