1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine

C22H31N3O2 — CID 111403571

IUPAC1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOC(C)c1ccccc1)NCc1cccc(COC)c1
InChIInChI=1S/C22H31N3O2/c1-18(21-11-5-4-6-12-21)27-14-8-13-24-22(23-2)25-16-19-9-7-10-20(15-19)17-26-3/h4-7,9-12,15,18H,8,13-14,16-17H2,1-3H3,(H2,23,24,25)
InChIKeyVTQJYDHEFOVUAJ-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.67
Rot. Bonds10

About 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine

1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine (PubChem CID 111403571) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
PubChem CID111403571
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOC(C)c1ccccc1)NCc1cccc(COC)c1
InChIInChI=1S/C22H31N3O2/c1-18(21-11-5-4-6-12-21)27-14-8-13-24-22(23-2)25-16-19-9-7-10-20(15-19)17-26-3/h4-7,9-12,15,18H,8,13-14,16-17H2,1-3H3,(H2,23,24,25)
InChIKeyVTQJYDHEFOVUAJ-UHFFFAOYSA-N
XLogP3.67
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.67
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'}

Analyze 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403066
2-methyl-1-[(3-nitrophenyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403100
1-(3-methoxypropyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 110976301
N-[3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111402913
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403731
1-benzyl-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110952404
1-(3-methoxypropyl)-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 110973519
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403692
N-tert-butyl-3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111403353
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948013
N-benzyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111403784
1-[(4-cyanophenyl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403091

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine?
The IUPAC name of 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine (CID 111403571) is 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine.
What is the SMILES notation for 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine?
The canonical SMILES for 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine is C/N=C(\NCCCOC(C)c1ccccc1)NCc1cccc(COC)c1.
What is the InChIKey of 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine?
The InChIKey is VTQJYDHEFOVUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-18(21-11-5-4-6-12-21)27-14-8-13-24-22(23-2)25-16-19-9-7-10-20(15-19)17-26-3/h4-7,9-12,15,18H,8,13-14,16-17H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine?
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine has a molecular weight of 369.51 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine is sourced from PubChem (CID 111403571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).