1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-prop-2-enyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

C18H29IN4OS — CID 75532729

IUPAC1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-prop-2-enyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1cccs1)NCCC(CC)N1CCCC1=O.I
InChIInChI=1S/C18H28N4OS.HI/c1-3-10-19-18(21-14-16-7-6-13-24-16)20-11-9-15(4-2)22-12-5-8-17(22)23;/h3,6-7,13,15H,1,4-5,8-12,14H2,2H3,(H2,19,20,21);1H
InChIKeyVYDPBJVDXHISFD-UHFFFAOYSA-N
MW476.43 g/mol
LogP3.38
Rot. Bonds9

About 1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-prop-2-enyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-prop-2-enyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 75532729) has the molecular formula C18H29IN4OS and a molecular weight of 476.43 g/mol. Its IUPAC name is 1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-prop-2-enyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-prop-2-enyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID75532729
Molecular FormulaC18H29IN4OS
Molecular Weight476.43 g/mol
Exact Mass476.11
IUPAC Name1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-prop-2-enyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1cccs1)NCCC(CC)N1CCCC1=O.I
InChIInChI=1S/C18H28N4OS.HI/c1-3-10-19-18(21-14-16-7-6-13-24-16)20-11-9-15(4-2)22-12-5-8-17(22)23;/h3,6-7,13,15H,1,4-5,8-12,14H2,2H3,(H2,19,20,21);1H
InChIKeyVYDPBJVDXHISFD-UHFFFAOYSA-N
XLogP3.38
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 53.38
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012607
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111175538
1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 111360505
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111183829
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111146787
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 109417201
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111654003
4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)pentylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873755
1-benzyl-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 110954324
1-[2-(oxolan-2-yl)ethyl]-3-prop-2-enyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 75369619
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111232592
2-methyl-1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295718

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-prop-2-enyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-prop-2-enyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 75532729) is 1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-prop-2-enyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-prop-2-enyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-prop-2-enyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is C=CCN/C(=N\Cc1cccs1)NCCC(CC)N1CCCC1=O.I.
What is the InChIKey of 1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-prop-2-enyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is VYDPBJVDXHISFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4OS.HI/c1-3-10-19-18(21-14-16-7-6-13-24-16)20-11-9-15(4-2)22-12-5-8-17(22)23;/h3,6-7,13,15H,1,4-5,8-12,14H2,2H3,(H2,19,20,21);1H.
What are the key properties of 1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-prop-2-enyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-prop-2-enyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 476.43 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-prop-2-enyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 75532729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).