1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C22H34IN5S — CID 111394566

IUPAC1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CN2CCCC2)cc1)NCC(c1cccs1)N(C)C.I
InChIInChI=1S/C22H33N5S.HI/c1-23-22(25-16-20(26(2)3)21-7-6-14-28-21)24-15-18-8-10-19(11-9-18)17-27-12-4-5-13-27;/h6-11,14,20H,4-5,12-13,15-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyQATRRTZVVFRFIB-UHFFFAOYSA-N
MW527.52 g/mol
LogP3.93
Rot. Bonds8

About 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111394566) has the molecular formula C22H34IN5S and a molecular weight of 527.52 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111394566
Molecular FormulaC22H34IN5S
Molecular Weight527.52 g/mol
Exact Mass527.16
IUPAC Name1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CN2CCCC2)cc1)NCC(c1cccs1)N(C)C.I
InChIInChI=1S/C22H33N5S.HI/c1-23-22(25-16-20(26(2)3)21-7-6-14-28-21)24-15-18-8-10-19(11-9-18)17-27-12-4-5-13-27;/h6-11,14,20H,4-5,12-13,15-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyQATRRTZVVFRFIB-UHFFFAOYSA-N
XLogP3.93
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.52
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide 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-(1-benzylpiperidin-4-yl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine;hydroiodide
CID 110986703
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394018
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250734
2-methyl-1-(2-phenylpropyl)-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111343113
2-methyl-1-propan-2-yl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111125403
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111411282
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011516
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111028228
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931825
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411430
1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126519
N,N-dimethyl-4-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111411916

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111394566) is 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(CN2CCCC2)cc1)NCC(c1cccs1)N(C)C.I.
What is the InChIKey of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is QATRRTZVVFRFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5S.HI/c1-23-22(25-16-20(26(2)3)21-7-6-14-28-21)24-15-18-8-10-19(11-9-18)17-27-12-4-5-13-27;/h6-11,14,20H,4-5,12-13,15-17H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 527.52 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111394566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).