1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine

C21H30N4O — CID 109396698

IUPAC1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1c[nH]c2cc(C)ccc12)NCCC1=CCOCC1
InChIInChI=1S/C21H30N4O/c1-3-22-21(23-10-6-17-8-12-26-13-9-17)24-11-7-18-15-25-20-14-16(2)4-5-19(18)20/h4-5,8,14-15,25H,3,6-7,9-13H2,1-2H3,(H2,22,23,24)
InChIKeyVXLVDPVIFAGERF-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.31
Rot. Bonds7

About 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine (PubChem CID 109396698) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
PubChem CID109396698
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1c[nH]c2cc(C)ccc12)NCCC1=CCOCC1
InChIInChI=1S/C21H30N4O/c1-3-22-21(23-10-6-17-8-12-26-13-9-17)24-11-7-18-15-25-20-14-16(2)4-5-19(18)20/h4-5,8,14-15,25H,3,6-7,9-13H2,1-2H3,(H2,22,23,24)
InChIKeyVXLVDPVIFAGERF-UHFFFAOYSA-N
XLogP3.31
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136921844
1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972212
2-[2-(2-chlorophenyl)ethyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine
CID 109396455
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine
CID 109393476
1-tert-butyl-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 110965711
1-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-propan-2-ylguanidine
CID 111126570
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 109391253
2-(3-ethoxypropyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111222952
1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934187
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111658461
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine
CID 109392454
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111393009

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine (CID 109396698) is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine is CCN/C(=N\CCc1c[nH]c2cc(C)ccc12)NCCC1=CCOCC1.
What is the InChIKey of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine?
The InChIKey is VXLVDPVIFAGERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-3-22-21(23-10-6-17-8-12-26-13-9-17)24-11-7-18-15-25-20-14-16(2)4-5-19(18)20/h4-5,8,14-15,25H,3,6-7,9-13H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine?
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine has a molecular weight of 354.50 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine is sourced from PubChem (CID 109396698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).