N-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylsulfanylphenyl]acetamide;hydrochloride

C21H26ClN3O2S — CID 120742514

IUPACN-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylsulfanylphenyl]acetamide;hydrochloride
SMILESCSc1cc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)ccc1NC(C)=O.Cl
InChIInChI=1S/C21H25N3O2S.ClH/c1-14(25)23-19-9-8-16(10-20(19)27-2)21(26)24-12-17(11-22)18(13-24)15-6-4-3-5-7-15;/h3-10,17-18H,11-13,22H2,1-2H3,(H,23,25);1H/t17-,18+;/m1./s1
InChIKeyADKCPBUIWJIPKO-URBRKQAFSA-N
MW419.98 g/mol
LogP3.60
Rot. Bonds5

About N-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylsulfanylphenyl]acetamide;hydrochloride

N-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylsulfanylphenyl]acetamide;hydrochloride (PubChem CID 120742514) has the molecular formula C21H26ClN3O2S and a molecular weight of 419.98 g/mol. Its IUPAC name is N-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylsulfanylphenyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylsulfanylphenyl]acetamide;hydrochloride
PubChem CID120742514
Molecular FormulaC21H26ClN3O2S
Molecular Weight419.98 g/mol
Exact Mass419.14
IUPAC NameN-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylsulfanylphenyl]acetamide;hydrochloride
SMILESCSc1cc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)ccc1NC(C)=O.Cl
InChIInChI=1S/C21H25N3O2S.ClH/c1-14(25)23-19-9-8-16(10-20(19)27-2)21(26)24-12-17(11-22)18(13-24)15-6-4-3-5-7-15;/h3-10,17-18H,11-13,22H2,1-2H3,(H,23,25);1H/t17-,18+;/m1./s1
InChIKeyADKCPBUIWJIPKO-URBRKQAFSA-N
XLogP3.60
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.98
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-acetamido-5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]acetamide;hydrochloride
CID 120743213
N-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]acetamide
CID 120744908
N-[5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylphenyl]methanesulfonamide;hydrochloride
CID 120745328
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride
CID 120742568
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 120745523
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylsulfanylthiophen-2-yl)methanone;hydrochloride
CID 120745110
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone;hydrochloride
CID 120745790
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 120744939
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone;hydrochloride
CID 120742088
N-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]-2-methylcyclopropane-1-carboxamide;hydrochloride
CID 120743061
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 120744936
1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120744819

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylsulfanylphenyl]acetamide;hydrochloride?
The IUPAC name of N-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylsulfanylphenyl]acetamide;hydrochloride (CID 120742514) is N-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylsulfanylphenyl]acetamide;hydrochloride.
What is the SMILES notation for N-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylsulfanylphenyl]acetamide;hydrochloride?
The canonical SMILES for N-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylsulfanylphenyl]acetamide;hydrochloride is CSc1cc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)ccc1NC(C)=O.Cl.
What is the InChIKey of N-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylsulfanylphenyl]acetamide;hydrochloride?
The InChIKey is ADKCPBUIWJIPKO-URBRKQAFSA-N. The full InChI is InChI=1S/C21H25N3O2S.ClH/c1-14(25)23-19-9-8-16(10-20(19)27-2)21(26)24-12-17(11-22)18(13-24)15-6-4-3-5-7-15;/h3-10,17-18H,11-13,22H2,1-2H3,(H,23,25);1H/t17-,18+;/m1./s1.
What are the key properties of N-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylsulfanylphenyl]acetamide;hydrochloride?
N-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylsulfanylphenyl]acetamide;hydrochloride has a molecular weight of 419.98 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-methylsulfanylphenyl]acetamide;hydrochloride is sourced from PubChem (CID 120742514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).