N-ethyl-3-[1-(4-methylsulfinylphenyl)ethylamino]pyrrolidine-1-carboxamide

C16H25N3O2S — CID 75471423

IUPACN-ethyl-3-[1-(4-methylsulfinylphenyl)ethylamino]pyrrolidine-1-carboxamide
SMILESCCNC(=O)N1CCC(NC(C)c2ccc(S(C)=O)cc2)C1
InChIInChI=1S/C16H25N3O2S/c1-4-17-16(20)19-10-9-14(11-19)18-12(2)13-5-7-15(8-6-13)22(3)21/h5-8,12,14,18H,4,9-11H2,1-3H3,(H,17,20)
InChIKeyOQSWZSUISMCOIG-UHFFFAOYSA-N
MW323.46 g/mol
LogP1.88
Rot. Bonds5

About N-ethyl-3-[1-(4-methylsulfinylphenyl)ethylamino]pyrrolidine-1-carboxamide

N-ethyl-3-[1-(4-methylsulfinylphenyl)ethylamino]pyrrolidine-1-carboxamide (PubChem CID 75471423) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is N-ethyl-3-[1-(4-methylsulfinylphenyl)ethylamino]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-3-[1-(4-methylsulfinylphenyl)ethylamino]pyrrolidine-1-carboxamide
PubChem CID75471423
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC NameN-ethyl-3-[1-(4-methylsulfinylphenyl)ethylamino]pyrrolidine-1-carboxamide
SMILESCCNC(=O)N1CCC(NC(C)c2ccc(S(C)=O)cc2)C1
InChIInChI=1S/C16H25N3O2S/c1-4-17-16(20)19-10-9-14(11-19)18-12(2)13-5-7-15(8-6-13)22(3)21/h5-8,12,14,18H,4,9-11H2,1-3H3,(H,17,20)
InChIKeyOQSWZSUISMCOIG-UHFFFAOYSA-N
XLogP1.88
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-N-ethylpyrrolidine-1-carboxamide
CID 97103014
1-[4-[1-(4-propylphenyl)ethylamino]piperidin-1-yl]ethanone
CID 43745968
N-[1-(4-ethylphenyl)ethyl]-1-methylpyrrolidin-3-amine
CID 54949870
4-(1-phenylethylamino)piperidine-1-carboxylic acid
CID 152567393
1-[4-[1-(4-propan-2-ylphenyl)ethylamino]piperidin-1-yl]ethanone
CID 43223361
N-[1-(ethylcarbamoyl)pyrrolidin-3-yl]-2-propan-2-yl-1H-pyrrole-3-carboxamide
CID 154740001
2-methyl-N-[1-(4-methylsulfinylphenyl)ethyl]cyclopropan-1-amine
CID 115716812
1-methyl-N-[1-(4-methylphenyl)ethyl]pyrrolidin-3-amine
CID 61461431
N-ethyl-4-(2-methylpropylamino)piperidine-1-carboxamide
CID 115903388
3-[(2-aminoacetyl)amino]-N-ethylpyrrolidine-1-carboxamide
CID 119344677
1-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidin-3-amine
CID 61462428
1-[4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]piperidin-1-yl]ethanone
CID 81352402

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[1-(4-methylsulfinylphenyl)ethylamino]pyrrolidine-1-carboxamide?
The IUPAC name of N-ethyl-3-[1-(4-methylsulfinylphenyl)ethylamino]pyrrolidine-1-carboxamide (CID 75471423) is N-ethyl-3-[1-(4-methylsulfinylphenyl)ethylamino]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-ethyl-3-[1-(4-methylsulfinylphenyl)ethylamino]pyrrolidine-1-carboxamide?
The canonical SMILES for N-ethyl-3-[1-(4-methylsulfinylphenyl)ethylamino]pyrrolidine-1-carboxamide is CCNC(=O)N1CCC(NC(C)c2ccc(S(C)=O)cc2)C1.
What is the InChIKey of N-ethyl-3-[1-(4-methylsulfinylphenyl)ethylamino]pyrrolidine-1-carboxamide?
The InChIKey is OQSWZSUISMCOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-4-17-16(20)19-10-9-14(11-19)18-12(2)13-5-7-15(8-6-13)22(3)21/h5-8,12,14,18H,4,9-11H2,1-3H3,(H,17,20).
What are the key properties of N-ethyl-3-[1-(4-methylsulfinylphenyl)ethylamino]pyrrolidine-1-carboxamide?
N-ethyl-3-[1-(4-methylsulfinylphenyl)ethylamino]pyrrolidine-1-carboxamide has a molecular weight of 323.46 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[1-(4-methylsulfinylphenyl)ethylamino]pyrrolidine-1-carboxamide is sourced from PubChem (CID 75471423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).