N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide

C17H35N5O3S — CID 111726415

IUPACN-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCN(CC)S(C)(=O)=O)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C17H35N5O3S/c1-4-18-17(19-8-6-9-22(5-2)26(3,23)24)21-10-7-16(15-21)20-11-13-25-14-12-20/h16H,4-15H2,1-3H3,(H,18,19)
InChIKeyYNUCANJETJYZMY-UHFFFAOYSA-N
MW389.57 g/mol
LogP0.03
Rot. Bonds8

About N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide

N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide (PubChem CID 111726415) has the molecular formula C17H35N5O3S and a molecular weight of 389.57 g/mol. Its IUPAC name is N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
PubChem CID111726415
Molecular FormulaC17H35N5O3S
Molecular Weight389.57 g/mol
Exact Mass389.25
IUPAC NameN-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCN(CC)S(C)(=O)=O)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C17H35N5O3S/c1-4-18-17(19-8-6-9-22(5-2)26(3,23)24)21-10-7-16(15-21)20-11-13-25-14-12-20/h16H,4-15H2,1-3H3,(H,18,19)
InChIKeyYNUCANJETJYZMY-UHFFFAOYSA-N
XLogP0.03
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111145493
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726072
N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]pyrrolidine-1-carboximidamide
CID 110956756
N'-(2-butoxyethyl)-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728652
2-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111728018
N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)ethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728468
1-[3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111728393
N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726843
N-amino-3-morpholin-4-yl-N'-propylpyrrolidine-1-carboximidamide
CID 104885951
N'-[2-(2,2-dimethylmorpholin-4-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119142744
N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726852
N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 109405255

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide (CID 111726415) is N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide is CCN/C(=N\CCCN(CC)S(C)(=O)=O)N1CCC(N2CCOCC2)C1.
What is the InChIKey of N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The InChIKey is YNUCANJETJYZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O3S/c1-4-18-17(19-8-6-9-22(5-2)26(3,23)24)21-10-7-16(15-21)20-11-13-25-14-12-20/h16H,4-15H2,1-3H3,(H,18,19).
What are the key properties of N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide has a molecular weight of 389.57 g/mol, XLogP of 0.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111726415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).