2-[(1-methyl-2,3-dihydroindol-2-yl)methyl]-1-pentylguanidine

C16H26N4 — CID 70579765

IUPAC2-[(1-methyl-2,3-dihydroindol-2-yl)methyl]-1-pentylguanidine
SMILESCCCCCN/C(N)=N/CC1Cc2ccccc2N1C
InChIInChI=1S/C16H26N4/c1-3-4-7-10-18-16(17)19-12-14-11-13-8-5-6-9-15(13)20(14)2/h5-6,8-9,14H,3-4,7,10-12H2,1-2H3,(H3,17,18,19)
InChIKeyCXLUXLBEKXFFCL-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.14
Rot. Bonds6

About 2-[(1-methyl-2,3-dihydroindol-2-yl)methyl]-1-pentylguanidine

2-[(1-methyl-2,3-dihydroindol-2-yl)methyl]-1-pentylguanidine (PubChem CID 70579765) has the molecular formula C16H26N4 and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-[(1-methyl-2,3-dihydroindol-2-yl)methyl]-1-pentylguanidine.

Molecular Properties

Compound Name2-[(1-methyl-2,3-dihydroindol-2-yl)methyl]-1-pentylguanidine
PubChem CID70579765
Molecular FormulaC16H26N4
Molecular Weight274.41 g/mol
Exact Mass274.22
IUPAC Name2-[(1-methyl-2,3-dihydroindol-2-yl)methyl]-1-pentylguanidine
SMILESCCCCCN/C(N)=N/CC1Cc2ccccc2N1C
InChIInChI=1S/C16H26N4/c1-3-4-7-10-18-16(17)19-12-14-11-13-8-5-6-9-15(13)20(14)2/h5-6,8-9,14H,3-4,7,10-12H2,1-2H3,(H3,17,18,19)
InChIKeyCXLUXLBEKXFFCL-UHFFFAOYSA-N
XLogP2.14
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.14
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

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butylguanidine
CID 111073415
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butylguanidine;hydroiodide
CID 111073414
2-butyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide
CID 111088770
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine
CID 111057600
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide
CID 111088806
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine;hydroiodide
CID 111057599
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-propylguanidine;hydroiodide
CID 110912152
2-[(1-benzylpiperidin-2-yl)methyl]-1-butylguanidine;hydroiodide
CID 111077998
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-hexylguanidine;hydroiodide
CID 111810799
1-butyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]guanidine
CID 111079017
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-octylguanidine
CID 111098129
1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-(2-methylpropyl)guanidine
CID 111088779

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-2,3-dihydroindol-2-yl)methyl]-1-pentylguanidine?
The IUPAC name of 2-[(1-methyl-2,3-dihydroindol-2-yl)methyl]-1-pentylguanidine (CID 70579765) is 2-[(1-methyl-2,3-dihydroindol-2-yl)methyl]-1-pentylguanidine.
What is the SMILES notation for 2-[(1-methyl-2,3-dihydroindol-2-yl)methyl]-1-pentylguanidine?
The canonical SMILES for 2-[(1-methyl-2,3-dihydroindol-2-yl)methyl]-1-pentylguanidine is CCCCCN/C(N)=N/CC1Cc2ccccc2N1C.
What is the InChIKey of 2-[(1-methyl-2,3-dihydroindol-2-yl)methyl]-1-pentylguanidine?
The InChIKey is CXLUXLBEKXFFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4/c1-3-4-7-10-18-16(17)19-12-14-11-13-8-5-6-9-15(13)20(14)2/h5-6,8-9,14H,3-4,7,10-12H2,1-2H3,(H3,17,18,19).
What are the key properties of 2-[(1-methyl-2,3-dihydroindol-2-yl)methyl]-1-pentylguanidine?
2-[(1-methyl-2,3-dihydroindol-2-yl)methyl]-1-pentylguanidine has a molecular weight of 274.41 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-2,3-dihydroindol-2-yl)methyl]-1-pentylguanidine is sourced from PubChem (CID 70579765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).