1-tert-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]guanidine

C15H22N4O — CID 111097765

IUPAC1-tert-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]guanidine
SMILESCC(C)(C)N/C(N)=N/CC(=O)N1CCc2ccccc21
InChIInChI=1S/C15H22N4O/c1-15(2,3)18-14(16)17-10-13(20)19-9-8-11-6-4-5-7-12(11)19/h4-7H,8-10H2,1-3H3,(H3,16,17,18)
InChIKeyMMYJUNBCBMWDEO-UHFFFAOYSA-N
MW274.37 g/mol
LogP1.28
Rot. Bonds2

About 1-tert-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]guanidine

1-tert-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]guanidine (PubChem CID 111097765) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]guanidine
PubChem CID111097765
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name1-tert-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]guanidine
SMILESCC(C)(C)N/C(N)=N/CC(=O)N1CCc2ccccc21
InChIInChI=1S/C15H22N4O/c1-15(2,3)18-14(16)17-10-13(20)19-9-8-11-6-4-5-7-12(11)19/h4-7H,8-10H2,1-3H3,(H3,16,17,18)
InChIKeyMMYJUNBCBMWDEO-UHFFFAOYSA-N
XLogP1.28
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(4-methylphenyl)guanidine
CID 111097779
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]guanidine
CID 110930545
1-tert-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
CID 110966467
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)guanidine
CID 111079025
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(4-ethylphenyl)guanidine
CID 111079047
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111097787
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111097758
1-tert-butyl-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]urea
CID 46383527
1-butyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]guanidine
CID 111079017
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111079064
3-amino-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one
CID 64686330
N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]thiomorpholine-4-carboximidamide
CID 111097813

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]guanidine (CID 111097765) is 1-tert-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]guanidine is CC(C)(C)N/C(N)=N/CC(=O)N1CCc2ccccc21.
What is the InChIKey of 1-tert-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]guanidine?
The InChIKey is MMYJUNBCBMWDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-15(2,3)18-14(16)17-10-13(20)19-9-8-11-6-4-5-7-12(11)19/h4-7H,8-10H2,1-3H3,(H3,16,17,18).
What are the key properties of 1-tert-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]guanidine?
1-tert-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]guanidine has a molecular weight of 274.37 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]guanidine is sourced from PubChem (CID 111097765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).