N-ethyl-N'-[2-(methanesulfonamido)ethyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide

C12H26N4O3S — CID 111736435

IUPACN-ethyl-N'-[2-(methanesulfonamido)ethyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCNS(C)(=O)=O)N1CCC(COC)C1
InChIInChI=1S/C12H26N4O3S/c1-4-13-12(14-6-7-15-20(3,17)18)16-8-5-11(9-16)10-19-2/h11,15H,4-10H2,1-3H3,(H,13,14)
InChIKeyNQMIYSVQEHAKHX-UHFFFAOYSA-N
MW306.43 g/mol
LogP-0.53
Rot. Bonds7

About N-ethyl-N'-[2-(methanesulfonamido)ethyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide

N-ethyl-N'-[2-(methanesulfonamido)ethyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide (PubChem CID 111736435) has the molecular formula C12H26N4O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is N-ethyl-N'-[2-(methanesulfonamido)ethyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(methanesulfonamido)ethyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide
PubChem CID111736435
Molecular FormulaC12H26N4O3S
Molecular Weight306.43 g/mol
Exact Mass306.17
IUPAC NameN-ethyl-N'-[2-(methanesulfonamido)ethyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCNS(C)(=O)=O)N1CCC(COC)C1
InChIInChI=1S/C12H26N4O3S/c1-4-13-12(14-6-7-15-20(3,17)18)16-8-5-11(9-16)10-19-2/h11,15H,4-10H2,1-3H3,(H,13,14)
InChIKeyNQMIYSVQEHAKHX-UHFFFAOYSA-N
XLogP-0.53
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-ethyl-3-hydroxy-N'-[2-(methanesulfonamido)ethyl]pyrrolidine-1-carboximidamide
CID 111550680
N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111747813
N-ethyl-N'-(2-methoxyethyl)-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111736890
N-ethyl-N'-[2-(methanesulfonamido)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144709
N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111737903
N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111735228
N-ethyl-3-(methoxymethyl)-N'-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111735257
2-[[ethylamino-[3-(methoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111737204
N-cyclopentyl-3-[[ethylamino-[3-(methoxymethyl)pyrrolidin-1-yl]methylidene]amino]propanamide
CID 111736603
N-ethyl-3-(methoxymethyl)-N'-prop-2-ynylpyrrolidine-1-carboximidamide;hydroiodide
CID 119143443
N'-[2-(benzenesulfonamido)ethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526123
N-[2-[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111746194

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(methanesulfonamido)ethyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(methanesulfonamido)ethyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide (CID 111736435) is N-ethyl-N'-[2-(methanesulfonamido)ethyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(methanesulfonamido)ethyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(methanesulfonamido)ethyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide is CCN/C(=N\CCNS(C)(=O)=O)N1CCC(COC)C1.
What is the InChIKey of N-ethyl-N'-[2-(methanesulfonamido)ethyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide?
The InChIKey is NQMIYSVQEHAKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O3S/c1-4-13-12(14-6-7-15-20(3,17)18)16-8-5-11(9-16)10-19-2/h11,15H,4-10H2,1-3H3,(H,13,14).
What are the key properties of N-ethyl-N'-[2-(methanesulfonamido)ethyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide?
N-ethyl-N'-[2-(methanesulfonamido)ethyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide has a molecular weight of 306.43 g/mol, XLogP of -0.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(methanesulfonamido)ethyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111736435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).