1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

C18H31N3O2 — CID 111401137

IUPAC1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESCCOc1cccc(CN/C(=N/C)NCCCOCC(C)C)c1
InChIInChI=1S/C18H31N3O2/c1-5-23-17-9-6-8-16(12-17)13-21-18(19-4)20-10-7-11-22-14-15(2)3/h6,8-9,12,15H,5,7,10-11,13-14H2,1-4H3,(H2,19,20,21)
InChIKeyNNMROQWFQNLOHV-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.81
Rot. Bonds10

About 1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (PubChem CID 111401137) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
PubChem CID111401137
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESCCOc1cccc(CN/C(=N/C)NCCCOCC(C)C)c1
InChIInChI=1S/C18H31N3O2/c1-5-23-17-9-6-8-16(12-17)13-21-18(19-4)20-10-7-11-22-14-15(2)3/h6,8-9,12,15H,5,7,10-11,13-14H2,1-4H3,(H2,19,20,21)
InChIKeyNNMROQWFQNLOHV-UHFFFAOYSA-N
XLogP2.81
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402223
1-(3-methoxypropyl)-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide
CID 110973632
1-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401693
1-(3-ethoxypropyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111222977
2-[3-[[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111223699
1-(3-butoxypropyl)-3-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111239098
1-[(3-ethoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111344491
2-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111239934
1-(3-ethoxypropyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111222251
1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400697
1-[2-(2-butoxyethoxy)ethyl]-3-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111694143
N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111401817

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The IUPAC name of 1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (CID 111401137) is 1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.
What is the SMILES notation for 1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The canonical SMILES for 1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is CCOc1cccc(CN/C(=N/C)NCCCOCC(C)C)c1.
What is the InChIKey of 1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The InChIKey is NNMROQWFQNLOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-5-23-17-9-6-8-16(12-17)13-21-18(19-4)20-10-7-11-22-14-15(2)3/h6,8-9,12,15H,5,7,10-11,13-14H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine has a molecular weight of 321.47 g/mol, XLogP of 2.81, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is sourced from PubChem (CID 111401137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).