1-ethyl-2-(1H-indol-2-ylmethyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine

C21H33N5 — CID 111387575

IUPAC1-ethyl-2-(1H-indol-2-ylmethyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1cc2ccccc2[nH]1)NCCCN1CCC(C)CC1
InChIInChI=1S/C21H33N5/c1-3-22-21(23-11-6-12-26-13-9-17(2)10-14-26)24-16-19-15-18-7-4-5-8-20(18)25-19/h4-5,7-8,15,17,25H,3,6,9-14,16H2,1-2H3,(H2,22,23,24)
InChIKeyFRAGYHUFHLTURL-UHFFFAOYSA-N
MW355.53 g/mol
LogP3.35
Rot. Bonds7

About 1-ethyl-2-(1H-indol-2-ylmethyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine

1-ethyl-2-(1H-indol-2-ylmethyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111387575) has the molecular formula C21H33N5 and a molecular weight of 355.53 g/mol. Its IUPAC name is 1-ethyl-2-(1H-indol-2-ylmethyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(1H-indol-2-ylmethyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111387575
Molecular FormulaC21H33N5
Molecular Weight355.53 g/mol
Exact Mass355.27
IUPAC Name1-ethyl-2-(1H-indol-2-ylmethyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1cc2ccccc2[nH]1)NCCCN1CCC(C)CC1
InChIInChI=1S/C21H33N5/c1-3-22-21(23-11-6-12-26-13-9-17(2)10-14-26)24-16-19-15-18-7-4-5-8-20(18)25-19/h4-5,7-8,15,17,25H,3,6,9-14,16H2,1-2H3,(H2,22,23,24)
InChIKeyFRAGYHUFHLTURL-UHFFFAOYSA-N
XLogP3.35
TPSA55.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 53.35
H-Bond Donors ≤ 53
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

1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258880
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111387919
1-cyclopentyl-3-ethyl-2-(1H-indol-2-ylmethyl)guanidine
CID 110990559
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111388110
1-ethyl-2-(1H-indol-2-ylmethyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473466
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-nitrophenyl)methyl]guanidine
CID 111386992
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(1H-indol-2-ylmethyl)guanidine;hydroiodide
CID 111260908
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(1H-indol-2-ylmethyl)guanidine
CID 111247251
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111767897
2-benzyl-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 110952588
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111387033
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111767896

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(1H-indol-2-ylmethyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-(1H-indol-2-ylmethyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine (CID 111387575) is 1-ethyl-2-(1H-indol-2-ylmethyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(1H-indol-2-ylmethyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-(1H-indol-2-ylmethyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine is CCN/C(=N\Cc1cc2ccccc2[nH]1)NCCCN1CCC(C)CC1.
What is the InChIKey of 1-ethyl-2-(1H-indol-2-ylmethyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is FRAGYHUFHLTURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5/c1-3-22-21(23-11-6-12-26-13-9-17(2)10-14-26)24-16-19-15-18-7-4-5-8-20(18)25-19/h4-5,7-8,15,17,25H,3,6,9-14,16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-(1H-indol-2-ylmethyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
1-ethyl-2-(1H-indol-2-ylmethyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 355.53 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(1H-indol-2-ylmethyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111387575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).