(3R)-3-[[ethyl(methyl)amino]methyl]-N-(2-ethylsulfanylphenyl)pyrrolidine-1-carboxamide

C17H27N3OS — CID 97221170

IUPAC(3R)-3-[[ethyl(methyl)amino]methyl]-N-(2-ethylsulfanylphenyl)pyrrolidine-1-carboxamide
SMILESCCSc1ccccc1NC(=O)N1CC[C@H](CN(C)CC)C1
InChIInChI=1S/C17H27N3OS/c1-4-19(3)12-14-10-11-20(13-14)17(21)18-15-8-6-7-9-16(15)22-5-2/h6-9,14H,4-5,10-13H2,1-3H3,(H,18,21)/t14-/m1/s1
InChIKeyURWDNHMFHXDPIY-CQSZACIVSA-N
MW321.49 g/mol
LogP3.60
Rot. Bonds6

About (3R)-3-[[ethyl(methyl)amino]methyl]-N-(2-ethylsulfanylphenyl)pyrrolidine-1-carboxamide

(3R)-3-[[ethyl(methyl)amino]methyl]-N-(2-ethylsulfanylphenyl)pyrrolidine-1-carboxamide (PubChem CID 97221170) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is (3R)-3-[[ethyl(methyl)amino]methyl]-N-(2-ethylsulfanylphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[[ethyl(methyl)amino]methyl]-N-(2-ethylsulfanylphenyl)pyrrolidine-1-carboxamide
PubChem CID97221170
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC Name(3R)-3-[[ethyl(methyl)amino]methyl]-N-(2-ethylsulfanylphenyl)pyrrolidine-1-carboxamide
SMILESCCSc1ccccc1NC(=O)N1CC[C@H](CN(C)CC)C1
InChIInChI=1S/C17H27N3OS/c1-4-19(3)12-14-10-11-20(13-14)17(21)18-15-8-6-7-9-16(15)22-5-2/h6-9,14H,4-5,10-13H2,1-3H3,(H,18,21)/t14-/m1/s1
InChIKeyURWDNHMFHXDPIY-CQSZACIVSA-N
XLogP3.60
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[[ethyl(methyl)amino]methyl]-N-(2-piperidin-1-ylphenyl)pyrrolidine-1-carboxamide
CID 95786677
(3S)-N-(2-ethylsulfanylphenyl)-3-(2-hydroxyethyl)piperidine-1-carboxamide
CID 95326985
N-(2-ethylsulfanylphenyl)-4-(thian-4-yl)piperazine-1-carboxamide
CID 74241674
3-acetamido-N-(2-propylsulfanylphenyl)pyrrolidine-1-carboxamide
CID 72885788
2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 95782520
N-(2-ethylsulfanylphenyl)-4-(2-morpholin-4-ylethyl)piperazine-1-carboxamide
CID 74246994
2-amino-1-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119896673
(3S)-3-[[ethyl(methyl)amino]methyl]-N-[(1-methylpyrrol-2-yl)methyl]pyrrolidine-1-carboxamide
CID 97028218
(3S)-N-(2-methoxy-3-pyridinyl)-3-[[methyl(propyl)amino]methyl]pyrrolidine-1-carboxamide
CID 95783484
(3S)-3-[[ethyl(methyl)amino]methyl]-N-[(2S)-1-methoxypropan-2-yl]pyrrolidine-1-carboxamide
CID 95786491
(3S)-1-(dimethylsulfamoyl)-N-(2-ethylsulfanylphenyl)piperidine-3-carboxamide
CID 93487559
1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone
CID 95782518

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[ethyl(methyl)amino]methyl]-N-(2-ethylsulfanylphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-3-[[ethyl(methyl)amino]methyl]-N-(2-ethylsulfanylphenyl)pyrrolidine-1-carboxamide (CID 97221170) is (3R)-3-[[ethyl(methyl)amino]methyl]-N-(2-ethylsulfanylphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-3-[[ethyl(methyl)amino]methyl]-N-(2-ethylsulfanylphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-3-[[ethyl(methyl)amino]methyl]-N-(2-ethylsulfanylphenyl)pyrrolidine-1-carboxamide is CCSc1ccccc1NC(=O)N1CC[C@H](CN(C)CC)C1.
What is the InChIKey of (3R)-3-[[ethyl(methyl)amino]methyl]-N-(2-ethylsulfanylphenyl)pyrrolidine-1-carboxamide?
The InChIKey is URWDNHMFHXDPIY-CQSZACIVSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-4-19(3)12-14-10-11-20(13-14)17(21)18-15-8-6-7-9-16(15)22-5-2/h6-9,14H,4-5,10-13H2,1-3H3,(H,18,21)/t14-/m1/s1.
What are the key properties of (3R)-3-[[ethyl(methyl)amino]methyl]-N-(2-ethylsulfanylphenyl)pyrrolidine-1-carboxamide?
(3R)-3-[[ethyl(methyl)amino]methyl]-N-(2-ethylsulfanylphenyl)pyrrolidine-1-carboxamide has a molecular weight of 321.49 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[ethyl(methyl)amino]methyl]-N-(2-ethylsulfanylphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 97221170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).