1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine

C23H39N3O4 — CID 111967769

IUPAC1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCC(OCC)C1CCCC1
InChIInChI=1S/C23H39N3O4/c1-6-24-23(25-13-12-19(30-7-2)18-10-8-9-11-18)26-16-17-14-20(27-3)22(29-5)21(15-17)28-4/h14-15,18-19H,6-13,16H2,1-5H3,(H2,24,25,26)
InChIKeyQPAFEQOHGIAELL-UHFFFAOYSA-N
MW421.58 g/mol
LogP3.75
Rot. Bonds12

About 1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine

1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111967769) has the molecular formula C23H39N3O4 and a molecular weight of 421.58 g/mol. Its IUPAC name is 1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111967769
Molecular FormulaC23H39N3O4
Molecular Weight421.58 g/mol
Exact Mass421.29
IUPAC Name1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCC(OCC)C1CCCC1
InChIInChI=1S/C23H39N3O4/c1-6-24-23(25-13-12-19(30-7-2)18-10-8-9-11-18)26-16-17-14-20(27-3)22(29-5)21(15-17)28-4/h14-15,18-19H,6-13,16H2,1-5H3,(H2,24,25,26)
InChIKeyQPAFEQOHGIAELL-UHFFFAOYSA-N
XLogP3.75
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111991384
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111626616
1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111966597
N-cyclohexyl-2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111377344
1-ethyl-3-(3-methoxypropyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 110975117
1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111641058
1-ethyl-3-(3-phenylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376513
N-cyclopropyl-4-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]butanamide;hydroiodide
CID 111376381
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111919035
N-cyclopropyl-2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111378001
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclopentyl-3-ethylguanidine
CID 110991495
1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377754

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111967769) is 1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCC(OCC)C1CCCC1.
What is the InChIKey of 1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is QPAFEQOHGIAELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O4/c1-6-24-23(25-13-12-19(30-7-2)18-10-8-9-11-18)26-16-17-14-20(27-3)22(29-5)21(15-17)28-4/h14-15,18-19H,6-13,16H2,1-5H3,(H2,24,25,26).
What are the key properties of 1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 421.58 g/mol, XLogP of 3.75, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111967769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).