1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(3-methoxyphenyl)methyl]guanidine

C22H28N4O — CID 111753307

IUPAC1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(3-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H28N4O/c1-3-23-22(26-15-17-8-6-10-19(14-17)27-2)24-13-7-9-18-16-25-21-12-5-4-11-20(18)21/h4-6,8,10-12,14,16,25H,3,7,9,13,15H2,1-2H3,(H2,23,24,26)
InChIKeyFUKJVIAPXHNHMW-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.86
Rot. Bonds8

About 1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(3-methoxyphenyl)methyl]guanidine

1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(3-methoxyphenyl)methyl]guanidine (PubChem CID 111753307) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(3-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(3-methoxyphenyl)methyl]guanidine
PubChem CID111753307
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(3-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H28N4O/c1-3-23-22(26-15-17-8-6-10-19(14-17)27-2)24-13-7-9-18-16-25-21-12-5-4-11-20(18)21/h4-6,8,10-12,14,16,25H,3,7,9,13,15H2,1-2H3,(H2,23,24,26)
InChIKeyFUKJVIAPXHNHMW-UHFFFAOYSA-N
XLogP3.86
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.86
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

2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine
CID 110995201
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111791041
2-benzyl-1-ethyl-3-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide
CID 110954367
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
CID 111249309
1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111984120
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(3-methoxyphenyl)propyl]guanidine
CID 111184168
1-ethyl-3-(5-methoxypentyl)-2-[(3-methoxyphenyl)methyl]guanidine
CID 111251257
1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111753311
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110995466
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-propylguanidine
CID 111225399
1-ethyl-2-[2-(1H-indol-3-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110996329
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111974144

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(3-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(3-methoxyphenyl)methyl]guanidine (CID 111753307) is 1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(3-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(3-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(3-methoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cccc(OC)c1)NCCCc1c[nH]c2ccccc12.
What is the InChIKey of 1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(3-methoxyphenyl)methyl]guanidine?
The InChIKey is FUKJVIAPXHNHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-3-23-22(26-15-17-8-6-10-19(14-17)27-2)24-13-7-9-18-16-25-21-12-5-4-11-20(18)21/h4-6,8,10-12,14,16,25H,3,7,9,13,15H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(3-methoxyphenyl)methyl]guanidine?
1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(3-methoxyphenyl)methyl]guanidine has a molecular weight of 364.49 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(3-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111753307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).