1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide

C20H34IN5O2S — CID 111918790

IUPAC1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1NS(C)(=O)=O)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C20H33N5O2S.HI/c1-3-21-20(23-17-12-13-25(15-17)18-9-5-6-10-18)22-14-16-8-4-7-11-19(16)24-28(2,26)27;/h4,7-8,11,17-18,24H,3,5-6,9-10,12-15H2,1-2H3,(H2,21,22,23);1H
InChIKeySRJJNKKPVPWZRH-UHFFFAOYSA-N
MW535.50 g/mol
LogP2.75
Rot. Bonds7

About 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide

1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111918790) has the molecular formula C20H34IN5O2S and a molecular weight of 535.50 g/mol. Its IUPAC name is 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
PubChem CID111918790
Molecular FormulaC20H34IN5O2S
Molecular Weight535.50 g/mol
Exact Mass535.15
IUPAC Name1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1NS(C)(=O)=O)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C20H33N5O2S.HI/c1-3-21-20(23-17-12-13-25(15-17)18-9-5-6-10-18)22-14-16-8-4-7-11-19(16)24-28(2,26)27;/h4,7-8,11,17-18,24H,3,5-6,9-10,12-15H2,1-2H3,(H2,21,22,23);1H
InChIKeySRJJNKKPVPWZRH-UHFFFAOYSA-N
XLogP2.75
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.50
LogP ≤ 52.75
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-(1-cyclopentylpyrrolidin-3-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111918842
1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111920170
2-benzyl-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
CID 111918453
1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
CID 111919791
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111918747
2-(3-anilinopropyl)-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine;hydroiodide
CID 111918994
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111919032
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-(2-ethylsulfonylethyl)guanidine
CID 111919567
methyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111918726
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111919503
3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111919954
1-(1-cyclopentylpyrrolidin-3-yl)-2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111918978

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide (CID 111918790) is 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1NS(C)(=O)=O)NC1CCN(C2CCCC2)C1.I.
What is the InChIKey of 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is SRJJNKKPVPWZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2S.HI/c1-3-21-20(23-17-12-13-25(15-17)18-9-5-6-10-18)22-14-16-8-4-7-11-19(16)24-28(2,26)27;/h4,7-8,11,17-18,24H,3,5-6,9-10,12-15H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide?
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 535.50 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111918790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).