N-(3-aminobutyl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide;hydrochloride

C13H20Cl2N2OS — CID 119495488

IUPACN-(3-aminobutyl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide;hydrochloride
SMILESCC(N)CCNC(=O)CSCc1cccc(Cl)c1.Cl
InChIInChI=1S/C13H19ClN2OS.ClH/c1-10(15)5-6-16-13(17)9-18-8-11-3-2-4-12(14)7-11;/h2-4,7,10H,5-6,8-9,15H2,1H3,(H,16,17);1H
InChIKeyGPZICOUJLNEPQQ-UHFFFAOYSA-N
MW323.29 g/mol
LogP2.85
Rot. Bonds7

About N-(3-aminobutyl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide;hydrochloride

N-(3-aminobutyl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide;hydrochloride (PubChem CID 119495488) has the molecular formula C13H20Cl2N2OS and a molecular weight of 323.29 g/mol. Its IUPAC name is N-(3-aminobutyl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminobutyl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide;hydrochloride
PubChem CID119495488
Molecular FormulaC13H20Cl2N2OS
Molecular Weight323.29 g/mol
Exact Mass322.07
IUPAC NameN-(3-aminobutyl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide;hydrochloride
SMILESCC(N)CCNC(=O)CSCc1cccc(Cl)c1.Cl
InChIInChI=1S/C13H19ClN2OS.ClH/c1-10(15)5-6-16-13(17)9-18-8-11-3-2-4-12(14)7-11;/h2-4,7,10H,5-6,8-9,15H2,1H3,(H,16,17);1H
InChIKeyGPZICOUJLNEPQQ-UHFFFAOYSA-N
XLogP2.85
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-N-(3-hydroxy-2-methylpropyl)acetamide
CID 65031428
2-[(3-chlorophenyl)methylsulfanyl]-N-[2-(methylamino)propyl]acetamide
CID 120831411
2-[(3-chlorophenyl)methylsulfanyl]-N-(6-hydroxyhexyl)acetamide
CID 103918794
4-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 43092004
2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]-3-methylbutanoic acid
CID 65220680
2-[(3-chlorophenyl)methylsulfanyl]-N-(4-hydroxy-2-methylpentyl)acetamide
CID 111447961
2-[(3-chlorophenyl)methylsulfanyl]-N',N'-dimethylacetohydrazide
CID 9179466
6-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 43238428
N-butan-2-yl-2-[(3-chlorophenyl)methylsulfanyl]acetamide
CID 60629254
benzyl 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]acetate
CID 2608857
N-(1-amino-2,3-dimethylbutan-2-yl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide
CID 119605978
2-[(3-chlorophenyl)methylsulfanyl]-N-(1-hydroxypentan-3-yl)acetamide
CID 109478805

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide;hydrochloride?
The IUPAC name of N-(3-aminobutyl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide;hydrochloride (CID 119495488) is N-(3-aminobutyl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide;hydrochloride.
What is the SMILES notation for N-(3-aminobutyl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide;hydrochloride?
The canonical SMILES for N-(3-aminobutyl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide;hydrochloride is CC(N)CCNC(=O)CSCc1cccc(Cl)c1.Cl.
What is the InChIKey of N-(3-aminobutyl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide;hydrochloride?
The InChIKey is GPZICOUJLNEPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2OS.ClH/c1-10(15)5-6-16-13(17)9-18-8-11-3-2-4-12(14)7-11;/h2-4,7,10H,5-6,8-9,15H2,1H3,(H,16,17);1H.
What are the key properties of N-(3-aminobutyl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide;hydrochloride?
N-(3-aminobutyl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide;hydrochloride has a molecular weight of 323.29 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide;hydrochloride is sourced from PubChem (CID 119495488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).