2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine

C22H34N4O3 — CID 109386715

IUPAC2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CCCc1cc2c(OC)cc(OC)cc2[nH]1)N(C)CC1CCOC1
InChIInChI=1S/C22H34N4O3/c1-5-23-22(26(2)14-16-8-10-29-15-16)24-9-6-7-17-11-19-20(25-17)12-18(27-3)13-21(19)28-4/h11-13,16,25H,5-10,14-15H2,1-4H3,(H,23,24)
InChIKeyHLHBJSIZMRAWPQ-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.05
Rot. Bonds9

About 2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine

2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109386715) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109386715
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CCCc1cc2c(OC)cc(OC)cc2[nH]1)N(C)CC1CCOC1
InChIInChI=1S/C22H34N4O3/c1-5-23-22(26(2)14-16-8-10-29-15-16)24-9-6-7-17-11-19-20(25-17)12-18(27-3)13-21(19)28-4/h11-13,16,25H,5-10,14-15H2,1-4H3,(H,23,24)
InChIKeyHLHBJSIZMRAWPQ-UHFFFAOYSA-N
XLogP3.05
TPSA71.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 109386106
3-ethyl-2-[3-(3-methoxyphenyl)propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386843
2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-1,3-diethylguanidine
CID 111975112
3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382158
2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383682
3-ethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386840
2-(3-ethoxypropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383707
2-[7-(dimethylamino)heptyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385719
3-ethyl-2-[4-(2-methoxyethoxy)butyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386877
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 109381993
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109382907
methyl 5-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]pentanoate
CID 109386347

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine (CID 109386715) is 2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine is CCN/C(=N\CCCc1cc2c(OC)cc(OC)cc2[nH]1)N(C)CC1CCOC1.
What is the InChIKey of 2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is HLHBJSIZMRAWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-5-23-22(26(2)14-16-8-10-29-15-16)24-9-6-7-17-11-19-20(25-17)12-18(27-3)13-21(19)28-4/h11-13,16,25H,5-10,14-15H2,1-4H3,(H,23,24).
What are the key properties of 2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 402.54 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109386715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).