N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride

C19H30ClN3O2S — CID 120808674

IUPACN-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride
SMILESCSCCC(NC(=O)c1cccc(C)c1)C(=O)N1CCC(C)(CN)C1.Cl
InChIInChI=1S/C19H29N3O2S.ClH/c1-14-5-4-6-15(11-14)17(23)21-16(7-10-25-3)18(24)22-9-8-19(2,12-20)13-22;/h4-6,11,16H,7-10,12-13,20H2,1-3H3,(H,21,23);1H
InChIKeyRGVGZLPMAFFRRK-UHFFFAOYSA-N
MW399.99 g/mol
LogP2.47
Rot. Bonds7

About N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride

N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride (PubChem CID 120808674) has the molecular formula C19H30ClN3O2S and a molecular weight of 399.99 g/mol. Its IUPAC name is N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride
PubChem CID120808674
Molecular FormulaC19H30ClN3O2S
Molecular Weight399.99 g/mol
Exact Mass399.17
IUPAC NameN-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride
SMILESCSCCC(NC(=O)c1cccc(C)c1)C(=O)N1CCC(C)(CN)C1.Cl
InChIInChI=1S/C19H29N3O2S.ClH/c1-14-5-4-6-15(11-14)17(23)21-16(7-10-25-3)18(24)22-9-8-19(2,12-20)13-22;/h4-6,11,16H,7-10,12-13,20H2,1-3H3,(H,21,23);1H
InChIKeyRGVGZLPMAFFRRK-UHFFFAOYSA-N
XLogP2.47
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.99
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride?
The IUPAC name of N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride (CID 120808674) is N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride.
What is the SMILES notation for N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride?
The canonical SMILES for N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride is CSCCC(NC(=O)c1cccc(C)c1)C(=O)N1CCC(C)(CN)C1.Cl.
What is the InChIKey of N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride?
The InChIKey is RGVGZLPMAFFRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2S.ClH/c1-14-5-4-6-15(11-14)17(23)21-16(7-10-25-3)18(24)22-9-8-19(2,12-20)13-22;/h4-6,11,16H,7-10,12-13,20H2,1-3H3,(H,21,23);1H.
What are the key properties of N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride?
N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride has a molecular weight of 399.99 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride is sourced from PubChem (CID 120808674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).