1-(1-cyclopentylpyrrolidin-3-yl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine

C22H36N4O2 — CID 111918949

IUPAC1-(1-cyclopentylpyrrolidin-3-yl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
SMILESCCCOc1ccc(CN/C(=N\C)NC2CCN(C3CCCC3)C2)cc1OC
InChIInChI=1S/C22H36N4O2/c1-4-13-28-20-10-9-17(14-21(20)27-3)15-24-22(23-2)25-18-11-12-26(16-18)19-7-5-6-8-19/h9-10,14,18-19H,4-8,11-13,15-16H2,1-3H3,(H2,23,24,25)
InChIKeyMJOFZASCQCIMFW-UHFFFAOYSA-N
MW388.56 g/mol
LogP3.17
Rot. Bonds8

About 1-(1-cyclopentylpyrrolidin-3-yl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine

1-(1-cyclopentylpyrrolidin-3-yl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111918949) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is 1-(1-cyclopentylpyrrolidin-3-yl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1-cyclopentylpyrrolidin-3-yl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
PubChem CID111918949
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC Name1-(1-cyclopentylpyrrolidin-3-yl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
SMILESCCCOc1ccc(CN/C(=N\C)NC2CCN(C3CCCC3)C2)cc1OC
InChIInChI=1S/C22H36N4O2/c1-4-13-28-20-10-9-17(14-21(20)27-3)15-24-22(23-2)25-18-11-12-26(16-18)19-7-5-6-8-19/h9-10,14,18-19H,4-8,11-13,15-16H2,1-3H3,(H2,23,24,25)
InChIKeyMJOFZASCQCIMFW-UHFFFAOYSA-N
XLogP3.17
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914663
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909616
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111919835
1-(1-cyclopentylpyrrolidin-3-yl)-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111920144
1-(1-cyclopentylpyrrolidin-3-yl)-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine
CID 111919681
1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine
CID 111918611
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine
CID 111918947
1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 111918610
4-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111920075
1-cyclopentyl-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110991294
1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915876
1-benzyl-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 110952136

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine (CID 111918949) is 1-(1-cyclopentylpyrrolidin-3-yl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(1-cyclopentylpyrrolidin-3-yl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(1-cyclopentylpyrrolidin-3-yl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine is CCCOc1ccc(CN/C(=N\C)NC2CCN(C3CCCC3)C2)cc1OC.
What is the InChIKey of 1-(1-cyclopentylpyrrolidin-3-yl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is MJOFZASCQCIMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-4-13-28-20-10-9-17(14-21(20)27-3)15-24-22(23-2)25-18-11-12-26(16-18)19-7-5-6-8-19/h9-10,14,18-19H,4-8,11-13,15-16H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-(1-cyclopentylpyrrolidin-3-yl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine?
1-(1-cyclopentylpyrrolidin-3-yl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 388.56 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentylpyrrolidin-3-yl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111918949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).