1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-propylguanidine

C16H22N4O2 — CID 111810690

IUPAC1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-propylguanidine
SMILESCCC/N=C(\N)NCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H22N4O2/c1-2-9-18-16(17)19-10-5-6-11-20-14(21)12-7-3-4-8-13(12)15(20)22/h3-4,7-8H,2,5-6,9-11H2,1H3,(H3,17,18,19)
InChIKeyHMXIHIQTBJAEBO-UHFFFAOYSA-N
MW302.38 g/mol
LogP1.38
Rot. Bonds7

About 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-propylguanidine

1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-propylguanidine (PubChem CID 111810690) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-propylguanidine.

Molecular Properties

Compound Name1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-propylguanidine
PubChem CID111810690
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-propylguanidine
SMILESCCC/N=C(\N)NCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H22N4O2/c1-2-9-18-16(17)19-10-5-6-11-20-14(21)12-7-3-4-8-13(12)15(20)22/h3-4,7-8H,2,5-6,9-11H2,1H3,(H3,17,18,19)
InChIKeyHMXIHIQTBJAEBO-UHFFFAOYSA-N
XLogP1.38
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-(2-methylpropyl)guanidine
CID 111810654
2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111810662
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111827954
2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(4-methylphenyl)guanidine
CID 111810676
3-amino-N-[4-(1,3-dioxoisoindol-2-yl)butyl]propanamide
CID 119323792
1-(3,4-dimethylphenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butyl]guanidine
CID 111810630
1-(2,6-diethylphenyl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]guanidine;hydroiodide
CID 111074902
2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(3-ethylphenyl)guanidine
CID 111810636
2-(1,3-dioxoisoindol-2-yl)-N-octadecylacetamide
CID 177420701
1-amino-N-[4-(1,3-dioxoisoindol-2-yl)butyl]cyclopropane-1-carboxamide
CID 119783908
4-amino-N-[4-(1,3-dioxoisoindol-2-yl)butyl]pentanamide
CID 120562654
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-propylguanidine?
The IUPAC name of 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-propylguanidine (CID 111810690) is 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-propylguanidine.
What is the SMILES notation for 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-propylguanidine?
The canonical SMILES for 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-propylguanidine is CCC/N=C(\N)NCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-propylguanidine?
The InChIKey is HMXIHIQTBJAEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-2-9-18-16(17)19-10-5-6-11-20-14(21)12-7-3-4-8-13(12)15(20)22/h3-4,7-8H,2,5-6,9-11H2,1H3,(H3,17,18,19).
What are the key properties of 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-propylguanidine?
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-propylguanidine has a molecular weight of 302.38 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-propylguanidine is sourced from PubChem (CID 111810690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).