1-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

C22H32N4O2S — CID 111011857

IUPAC1-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCc1cccc(OCCOC)c1)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C22H32N4O2S/c1-23-22(24-16-18-7-5-8-19(15-18)28-13-12-27-2)25-17-20(21-9-6-14-29-21)26-10-3-4-11-26/h5-9,14-15,20H,3-4,10-13,16-17H2,1-2H3,(H2,23,24,25)
InChIKeyVAMHKJWKKCKZMZ-UHFFFAOYSA-N
MW416.59 g/mol
LogP3.28
Rot. Bonds10

About 1-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

1-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111011857) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is 1-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111011857
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC Name1-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCc1cccc(OCCOC)c1)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C22H32N4O2S/c1-23-22(24-16-18-7-5-8-19(15-18)28-13-12-27-2)25-17-20(21-9-6-14-29-21)26-10-3-4-11-26/h5-9,14-15,20H,3-4,10-13,16-17H2,1-2H3,(H2,23,24,25)
InChIKeyVAMHKJWKKCKZMZ-UHFFFAOYSA-N
XLogP3.28
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)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-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111346573
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011516
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111771608
3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111011665
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111012757
2-(dimethylamino)-N-[3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111011581
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111249600
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111011479
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111011486
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111011395
1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111760051
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012357

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (CID 111011857) is 1-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is C/N=C(/NCc1cccc(OCCOC)c1)NCC(c1cccs1)N1CCCC1.
What is the InChIKey of 1-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is VAMHKJWKKCKZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-23-22(24-16-18-7-5-8-19(15-18)28-13-12-27-2)25-17-20(21-9-6-14-29-21)26-10-3-4-11-26/h5-9,14-15,20H,3-4,10-13,16-17H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
1-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 416.59 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111011857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).