2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride

C17H26ClN3O2S — CID 119483769

IUPAC2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)N1CCC(CN)C1.Cl
InChIInChI=1S/C17H25N3O2S.ClH/c1-12(2)19-16(21)11-23-15-6-4-3-5-14(15)17(22)20-8-7-13(9-18)10-20;/h3-6,12-13H,7-11,18H2,1-2H3,(H,19,21);1H
InChIKeyMKIDRDBXAXTCNS-UHFFFAOYSA-N
MW371.93 g/mol
LogP2.15
Rot. Bonds6

About 2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride

2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride (PubChem CID 119483769) has the molecular formula C17H26ClN3O2S and a molecular weight of 371.93 g/mol. Its IUPAC name is 2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride.

Molecular Properties

Compound Name2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride
PubChem CID119483769
Molecular FormulaC17H26ClN3O2S
Molecular Weight371.93 g/mol
Exact Mass371.14
IUPAC Name2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)N1CCC(CN)C1.Cl
InChIInChI=1S/C17H25N3O2S.ClH/c1-12(2)19-16(21)11-23-15-6-4-3-5-14(15)17(22)20-8-7-13(9-18)10-20;/h3-6,12-13H,7-11,18H2,1-2H3,(H,19,21);1H
InChIKeyMKIDRDBXAXTCNS-UHFFFAOYSA-N
XLogP2.15
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.93
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]pyrrolidine-3-carboxylic acid
CID 119355001
2-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride
CID 119593229
2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 119484876
2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-propan-2-ylacetamide
CID 7779316
2-[2-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide
CID 119622094
2-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride
CID 120655618
[3-(aminomethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 79217119
1-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]ethanone
CID 119483313
N-cyclopropyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 9165626
N-(2-amino-1-cyclohexylethyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride
CID 119589366
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 16507428
N-(2-methoxyethyl)-2-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetamide
CID 119540040

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride?
The IUPAC name of 2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride (CID 119483769) is 2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride.
What is the SMILES notation for 2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride?
The canonical SMILES for 2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride is CC(C)NC(=O)CSc1ccccc1C(=O)N1CCC(CN)C1.Cl.
What is the InChIKey of 2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride?
The InChIKey is MKIDRDBXAXTCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S.ClH/c1-12(2)19-16(21)11-23-15-6-4-3-5-14(15)17(22)20-8-7-13(9-18)10-20;/h3-6,12-13H,7-11,18H2,1-2H3,(H,19,21);1H.
What are the key properties of 2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride?
2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride has a molecular weight of 371.93 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride is sourced from PubChem (CID 119483769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).