1-butan-2-yl-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine

C16H24N4 — CID 110944386

IUPAC1-butan-2-yl-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
SMILESCCC(C)N/C(=N\C)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C16H24N4/c1-4-12(2)20-16(17-3)18-10-9-13-11-19-15-8-6-5-7-14(13)15/h5-8,11-12,19H,4,9-10H2,1-3H3,(H2,17,18,20)
InChIKeyFEMGOKBPNUNVLR-UHFFFAOYSA-N
MW272.40 g/mol
LogP2.67
Rot. Bonds5

About 1-butan-2-yl-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine

1-butan-2-yl-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine (PubChem CID 110944386) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is 1-butan-2-yl-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-butan-2-yl-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
PubChem CID110944386
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC Name1-butan-2-yl-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
SMILESCCC(C)N/C(=N\C)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C16H24N4/c1-4-12(2)20-16(17-3)18-10-9-13-11-19-15-8-6-5-7-14(13)15/h5-8,11-12,19H,4,9-10H2,1-3H3,(H2,17,18,20)
InChIKeyFEMGOKBPNUNVLR-UHFFFAOYSA-N
XLogP2.67
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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

1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948771
1-[2-(diethylamino)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110996298
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 110995827
1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 75535407
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 110996954
propan-2-yl 3-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 110996447
4-N-butan-2-yl-1-N-[2-(1H-indol-3-yl)ethyl]cyclohexane-1,4-dicarboxamide
CID 109145446
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111787771
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 110997130
1-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 86812869
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-pentylguanidine
CID 111753236
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 110997333

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-butan-2-yl-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine (CID 110944386) is 1-butan-2-yl-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-butan-2-yl-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-butan-2-yl-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine is CCC(C)N/C(=N\C)NCCc1c[nH]c2ccccc12.
What is the InChIKey of 1-butan-2-yl-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine?
The InChIKey is FEMGOKBPNUNVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4/c1-4-12(2)20-16(17-3)18-10-9-13-11-19-15-8-6-5-7-14(13)15/h5-8,11-12,19H,4,9-10H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-butan-2-yl-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine?
1-butan-2-yl-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine has a molecular weight of 272.40 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 110944386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).