2-methyl-1-(1-phenylethyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C20H29IN4S — CID 110949367

IUPAC2-methyl-1-(1-phenylethyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(c1cccs1)N1CCCC1)NC(C)c1ccccc1.I
InChIInChI=1S/C20H28N4S.HI/c1-16(17-9-4-3-5-10-17)23-20(21-2)22-15-18(19-11-8-14-25-19)24-12-6-7-13-24;/h3-5,8-11,14,16,18H,6-7,12-13,15H2,1-2H3,(H2,21,22,23);1H
InChIKeyADTWCOOPDPYNDX-UHFFFAOYSA-N
MW484.45 g/mol
LogP4.43
Rot. Bonds6

About 2-methyl-1-(1-phenylethyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

2-methyl-1-(1-phenylethyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 110949367) has the molecular formula C20H29IN4S and a molecular weight of 484.45 g/mol. Its IUPAC name is 2-methyl-1-(1-phenylethyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(1-phenylethyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID110949367
Molecular FormulaC20H29IN4S
Molecular Weight484.45 g/mol
Exact Mass484.12
IUPAC Name2-methyl-1-(1-phenylethyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(c1cccs1)N1CCCC1)NC(C)c1ccccc1.I
InChIInChI=1S/C20H28N4S.HI/c1-16(17-9-4-3-5-10-17)23-20(21-2)22-15-18(19-11-8-14-25-19)24-12-6-7-13-24;/h3-5,8-11,14,16,18H,6-7,12-13,15H2,1-2H3,(H2,21,22,23);1H
InChIKeyADTWCOOPDPYNDX-UHFFFAOYSA-N
XLogP4.43
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.45
LogP ≤ 54.43
H-Bond Donors ≤ 52
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-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949295
1-tert-butyl-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 110966268
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125886
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011938
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111008247
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111011486
2-methyl-1-(2-methyl-3-morpholin-4-ylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111834334
N-[3-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]benzamide
CID 111012285
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012880
1-(2-benzylsulfinylethyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111760049
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012357
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012451

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-phenylethyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(1-phenylethyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 110949367) is 2-methyl-1-(1-phenylethyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(1-phenylethyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(1-phenylethyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(\NCC(c1cccs1)N1CCCC1)NC(C)c1ccccc1.I.
What is the InChIKey of 2-methyl-1-(1-phenylethyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is ADTWCOOPDPYNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4S.HI/c1-16(17-9-4-3-5-10-17)23-20(21-2)22-15-18(19-11-8-14-25-19)24-12-6-7-13-24;/h3-5,8-11,14,16,18H,6-7,12-13,15H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-(1-phenylethyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
2-methyl-1-(1-phenylethyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 484.45 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-phenylethyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110949367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).