1-benzyl-1,2-dimethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C20H29IN4S — CID 110951391

IUPAC1-benzyl-1,2-dimethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(c1cccs1)N1CCCC1)N(C)Cc1ccccc1.I
InChIInChI=1S/C20H28N4S.HI/c1-21-20(23(2)16-17-9-4-3-5-10-17)22-15-18(19-11-8-14-25-19)24-12-6-7-13-24;/h3-5,8-11,14,18H,6-7,12-13,15-16H2,1-2H3,(H,21,22);1H
InChIKeyCPLXXNKGOSLLPX-UHFFFAOYSA-N
MW484.45 g/mol
LogP4.21
Rot. Bonds6

About 1-benzyl-1,2-dimethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

1-benzyl-1,2-dimethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 110951391) has the molecular formula C20H29IN4S and a molecular weight of 484.45 g/mol. Its IUPAC name is 1-benzyl-1,2-dimethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-1,2-dimethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID110951391
Molecular FormulaC20H29IN4S
Molecular Weight484.45 g/mol
Exact Mass484.12
IUPAC Name1-benzyl-1,2-dimethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(c1cccs1)N1CCCC1)N(C)Cc1ccccc1.I
InChIInChI=1S/C20H28N4S.HI/c1-21-20(23(2)16-17-9-4-3-5-10-17)22-15-18(19-11-8-14-25-19)24-12-6-7-13-24;/h3-5,8-11,14,18H,6-7,12-13,15-16H2,1-2H3,(H,21,22);1H
InChIKeyCPLXXNKGOSLLPX-UHFFFAOYSA-N
XLogP4.21
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.45
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111287088
1-[2-[benzyl(methyl)amino]ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 60570094
1,1,2-trimethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111323449
1,2-dimethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-(2-phenoxyethyl)guanidine
CID 111273791
2-methyl-1-(1-phenylethyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110949367
2-phenyl-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 15145540
1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 78879514
1-(2-benzylsulfinylethyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111760049
1-tert-butyl-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 110966268
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111011486
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012252
2-[acetyl(methyl)amino]-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]acetamide
CID 94091306

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1,2-dimethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-benzyl-1,2-dimethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 110951391) is 1-benzyl-1,2-dimethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-1,2-dimethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-benzyl-1,2-dimethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(\NCC(c1cccs1)N1CCCC1)N(C)Cc1ccccc1.I.
What is the InChIKey of 1-benzyl-1,2-dimethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is CPLXXNKGOSLLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4S.HI/c1-21-20(23(2)16-17-9-4-3-5-10-17)22-15-18(19-11-8-14-25-19)24-12-6-7-13-24;/h3-5,8-11,14,18H,6-7,12-13,15-16H2,1-2H3,(H,21,22);1H.
What are the key properties of 1-benzyl-1,2-dimethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-benzyl-1,2-dimethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 484.45 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1,2-dimethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110951391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).