1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine

C22H31FN4O2 — CID 109460088

IUPAC1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
SMILESC/N=C(\NCC(c1ccc(F)cc1)N(C)C)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C22H31FN4O2/c1-24-22(25-16-21(27(2)3)17-9-11-18(23)12-10-17)26-19-7-5-8-20(15-19)29-14-6-13-28-4/h5,7-12,15,21H,6,13-14,16H2,1-4H3,(H2,24,25,26)
InChIKeyFWVJRGJUGSSHGH-UHFFFAOYSA-N
MW402.51 g/mol
LogP3.53
Rot. Bonds10

About 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine

1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine (PubChem CID 109460088) has the molecular formula C22H31FN4O2 and a molecular weight of 402.51 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
PubChem CID109460088
Molecular FormulaC22H31FN4O2
Molecular Weight402.51 g/mol
Exact Mass402.24
IUPAC Name1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
SMILESC/N=C(\NCC(c1ccc(F)cc1)N(C)C)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C22H31FN4O2/c1-24-22(25-16-21(27(2)3)17-9-11-18(23)12-10-17)26-19-7-5-8-20(15-19)29-14-6-13-28-4/h5,7-12,15,21H,6,13-14,16H2,1-4H3,(H2,24,25,26)
InChIKeyFWVJRGJUGSSHGH-UHFFFAOYSA-N
XLogP3.53
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine 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-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109461476
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460744
1-(2-methoxy-2-phenylethyl)-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109460347
1-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460678
1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine
CID 109462402
1-[2-(3,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109462128
2-(4-fluorophenyl)-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 109460435
1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109460673
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460452
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide
CID 109460271
1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461043
1-[3-[di(propan-2-yl)amino]propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461399

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine (CID 109460088) is 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine is C/N=C(\NCC(c1ccc(F)cc1)N(C)C)Nc1cccc(OCCCOC)c1.
What is the InChIKey of 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine?
The InChIKey is FWVJRGJUGSSHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O2/c1-24-22(25-16-21(27(2)3)17-9-11-18(23)12-10-17)26-19-7-5-8-20(15-19)29-14-6-13-28-4/h5,7-12,15,21H,6,13-14,16H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine?
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine has a molecular weight of 402.51 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine is sourced from PubChem (CID 109460088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).