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

C17H24N4O2 — CID 111810654

IUPAC1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\N)NCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H24N4O2/c1-12(2)11-20-17(18)19-9-5-6-10-21-15(22)13-7-3-4-8-14(13)16(21)23/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H3,18,19,20)
InChIKeyPVYUMNITICNZOJ-UHFFFAOYSA-N
MW316.41 g/mol
LogP1.62
Rot. Bonds7

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

1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-(2-methylpropyl)guanidine (PubChem CID 111810654) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-(2-methylpropyl)guanidine
PubChem CID111810654
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\N)NCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H24N4O2/c1-12(2)11-20-17(18)19-9-5-6-10-21-15(22)13-7-3-4-8-14(13)16(21)23/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H3,18,19,20)
InChIKeyPVYUMNITICNZOJ-UHFFFAOYSA-N
XLogP1.62
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 51.62
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-propylguanidine
CID 111810690
4-amino-N-[4-(1,3-dioxoisoindol-2-yl)butyl]pentanamide
CID 120562654
3-amino-N-[4-(1,3-dioxoisoindol-2-yl)butyl]propanamide
CID 119323792
2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111810662
1-amino-N-[4-(1,3-dioxoisoindol-2-yl)butyl]cyclopropane-1-carboxamide
CID 119783908
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473213
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
N-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-(methylamino)butanamide
CID 119783914
4-amino-N-[4-(1,3-dioxoisoindol-2-yl)butyl]butanamide;hydrochloride
CID 119323815
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111827954
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(1-phenylethyl)urea
CID 108889374
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-(2-methylpropyl)guanidine (CID 111810654) is 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-(2-methylpropyl)guanidine is CC(C)C/N=C(\N)NCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-(2-methylpropyl)guanidine?
The InChIKey is PVYUMNITICNZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-12(2)11-20-17(18)19-9-5-6-10-21-15(22)13-7-3-4-8-14(13)16(21)23/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H3,18,19,20).
What are the key properties of 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-(2-methylpropyl)guanidine?
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-(2-methylpropyl)guanidine has a molecular weight of 316.41 g/mol, XLogP of 1.62, 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-(2-methylpropyl)guanidine is sourced from PubChem (CID 111810654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).