2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine

C21H36N4O2 — CID 111564568

IUPAC2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1OC1CCCC1)NCCCN(C)C
InChIInChI=1S/C21H36N4O2/c1-5-22-21(23-14-9-15-25(2)3)24-16-17-10-8-13-19(26-4)20(17)27-18-11-6-7-12-18/h8,10,13,18H,5-7,9,11-12,14-16H2,1-4H3,(H2,22,23,24)
InChIKeyYEKYEYHUHCONKN-UHFFFAOYSA-N
MW376.55 g/mol
LogP3.02
Rot. Bonds10

About 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine

2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine (PubChem CID 111564568) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
PubChem CID111564568
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1OC1CCCC1)NCCCN(C)C
InChIInChI=1S/C21H36N4O2/c1-5-22-21(23-14-9-15-25(2)3)24-16-17-10-8-13-19(26-4)20(17)27-18-11-6-7-12-18/h8,10,13,18H,5-7,9,11-12,14-16H2,1-4H3,(H2,22,23,24)
InChIKeyYEKYEYHUHCONKN-UHFFFAOYSA-N
XLogP3.02
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 53.02
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

2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111564095
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111564451
methyl 5-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]pentanoate
CID 111564580
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111564101
N-[2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111564667
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
CID 111564844
2-[[N-butyl-N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111564771
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111564446
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111564569
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 111564454
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 111564117
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111564837

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine?
The IUPAC name of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine (CID 111564568) is 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine.
What is the SMILES notation for 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine?
The canonical SMILES for 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine is CCN/C(=N\Cc1cccc(OC)c1OC1CCCC1)NCCCN(C)C.
What is the InChIKey of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine?
The InChIKey is YEKYEYHUHCONKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-5-22-21(23-14-9-15-25(2)3)24-16-17-10-8-13-19(26-4)20(17)27-18-11-6-7-12-18/h8,10,13,18H,5-7,9,11-12,14-16H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine?
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine has a molecular weight of 376.55 g/mol, XLogP of 3.02, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine is sourced from PubChem (CID 111564568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).