1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine

C14H31N5O2S — CID 111783505

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine
SMILESCCN1CCCC1CN/C(=N/C)NCC(C)(C)NS(C)(=O)=O
InChIInChI=1S/C14H31N5O2S/c1-6-19-9-7-8-12(19)10-16-13(15-4)17-11-14(2,3)18-22(5,20)21/h12,18H,6-11H2,1-5H3,(H2,15,16,17)
InChIKeyYMTMKYIZGDFKGJ-UHFFFAOYSA-N
MW333.50 g/mol
LogP-0.04
Rot. Bonds7

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine

1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine (PubChem CID 111783505) has the molecular formula C14H31N5O2S and a molecular weight of 333.50 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine
PubChem CID111783505
Molecular FormulaC14H31N5O2S
Molecular Weight333.50 g/mol
Exact Mass333.22
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine
SMILESCCN1CCCC1CN/C(=N/C)NCC(C)(C)NS(C)(=O)=O
InChIInChI=1S/C14H31N5O2S/c1-6-19-9-7-8-12(19)10-16-13(15-4)17-11-14(2,3)18-22(5,20)21/h12,18H,6-11H2,1-5H3,(H2,15,16,17)
InChIKeyYMTMKYIZGDFKGJ-UHFFFAOYSA-N
XLogP-0.04
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 5-0.04
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'}

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Related Compounds

1-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 110991413
N-tert-butyl-2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111262119
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111261069
1-cyclopentyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine
CID 111779531
1-(4,4-dimethylpentyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111637930
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine
CID 111764529
1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111787580
1-[(1-ethylpiperidin-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111763442
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111783502
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111262972
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
CID 111260389
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111262721

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine (CID 111783505) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine is CCN1CCCC1CN/C(=N/C)NCC(C)(C)NS(C)(=O)=O.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine?
The InChIKey is YMTMKYIZGDFKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N5O2S/c1-6-19-9-7-8-12(19)10-16-13(15-4)17-11-14(2,3)18-22(5,20)21/h12,18H,6-11H2,1-5H3,(H2,15,16,17).
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine?
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine has a molecular weight of 333.50 g/mol, XLogP of -0.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine is sourced from PubChem (CID 111783505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).