1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine

C22H38N4O — CID 111718708

IUPAC1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCOC(CCN/C(=N\C)NCc1ccc(CN2CCCC2)cc1)C(C)C
InChIInChI=1S/C22H38N4O/c1-5-27-21(18(2)3)12-13-24-22(23-4)25-16-19-8-10-20(11-9-19)17-26-14-6-7-15-26/h8-11,18,21H,5-7,12-17H2,1-4H3,(H2,23,24,25)
InChIKeyOSBPIAYRIUVJFZ-UHFFFAOYSA-N
MW374.57 g/mol
LogP3.40
Rot. Bonds10

About 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine

1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111718708) has the molecular formula C22H38N4O and a molecular weight of 374.57 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111718708
Molecular FormulaC22H38N4O
Molecular Weight374.57 g/mol
Exact Mass374.30
IUPAC Name1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCOC(CCN/C(=N\C)NCc1ccc(CN2CCCC2)cc1)C(C)C
InChIInChI=1S/C22H38N4O/c1-5-27-21(18(2)3)12-13-24-22(23-4)25-16-19-8-10-20(11-9-19)17-26-14-6-7-15-26/h8-11,18,21H,5-7,12-17H2,1-4H3,(H2,23,24,25)
InChIKeyOSBPIAYRIUVJFZ-UHFFFAOYSA-N
XLogP3.40
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.57
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethoxy-4-methylpentyl)-3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111718781
1-[(4-chlorophenyl)methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111717527
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111717593
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111718716
1-[(4-cyanophenyl)methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111718336
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111718715
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111246706
methyl 4-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111718291
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111716942
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111990547
2-methyl-1-pentyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111129289
1-(3-ethoxy-4-methylpentyl)-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111718783

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine (CID 111718708) is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine is CCOC(CCN/C(=N\C)NCc1ccc(CN2CCCC2)cc1)C(C)C.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is OSBPIAYRIUVJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O/c1-5-27-21(18(2)3)12-13-24-22(23-4)25-16-19-8-10-20(11-9-19)17-26-14-6-7-15-26/h8-11,18,21H,5-7,12-17H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 374.57 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111718708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).