N-(3-aminobutyl)-2-phenacylsulfanylacetamide;hydrochloride

C14H21ClN2O2S — CID 119495825

IUPACN-(3-aminobutyl)-2-phenacylsulfanylacetamide;hydrochloride
SMILESCC(N)CCNC(=O)CSCC(=O)c1ccccc1.Cl
InChIInChI=1S/C14H20N2O2S.ClH/c1-11(15)7-8-16-14(18)10-19-9-13(17)12-5-3-2-4-6-12;/h2-6,11H,7-10,15H2,1H3,(H,16,18);1H
InChIKeyWZVXBRXOQKGKGP-UHFFFAOYSA-N
MW316.85 g/mol
LogP1.88
Rot. Bonds8

About N-(3-aminobutyl)-2-phenacylsulfanylacetamide;hydrochloride

N-(3-aminobutyl)-2-phenacylsulfanylacetamide;hydrochloride (PubChem CID 119495825) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is N-(3-aminobutyl)-2-phenacylsulfanylacetamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminobutyl)-2-phenacylsulfanylacetamide;hydrochloride
PubChem CID119495825
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC NameN-(3-aminobutyl)-2-phenacylsulfanylacetamide;hydrochloride
SMILESCC(N)CCNC(=O)CSCC(=O)c1ccccc1.Cl
InChIInChI=1S/C14H20N2O2S.ClH/c1-11(15)7-8-16-14(18)10-19-9-13(17)12-5-3-2-4-6-12;/h2-6,11H,7-10,15H2,1H3,(H,16,18);1H
InChIKeyWZVXBRXOQKGKGP-UHFFFAOYSA-N
XLogP1.88
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-aminobutyl)-2-phenylsulfanylacetamide
CID 63253683
N-[2-(methylamino)propyl]-2-phenacylsulfanylacetamide
CID 120832661
N-(2-amino-2-methylpropyl)-2-phenacylsulfanylacetamide
CID 119626774
(2S)-2-[(2-phenacylsulfanylacetyl)amino]propanoic acid
CID 119238424
N-(3-aminobutyl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119495488
(2R)-3-methyl-2-[(2-phenacylsulfanylacetyl)amino]butanoic acid
CID 119369606
N-(1-aminopropan-2-yl)-N-methyl-2-phenacylsulfanylacetamide;hydrochloride
CID 119582126
2-phenacylsulfanyl-N-phenylacetamide
CID 569693
N-(3-aminobutyl)-3-phenylbutanamide
CID 119496736
N-(3-aminobutyl)-3-benzyl-4-phenylbutanamide;hydrochloride
CID 119497857
(2R)-2-[(2-phenacylsulfanylacetyl)amino]-2-phenylacetamide
CID 95278001
(2S)-2-[(2-phenacylsulfanylacetyl)amino]-2-phenylacetamide
CID 95278000

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-2-phenacylsulfanylacetamide;hydrochloride?
The IUPAC name of N-(3-aminobutyl)-2-phenacylsulfanylacetamide;hydrochloride (CID 119495825) is N-(3-aminobutyl)-2-phenacylsulfanylacetamide;hydrochloride.
What is the SMILES notation for N-(3-aminobutyl)-2-phenacylsulfanylacetamide;hydrochloride?
The canonical SMILES for N-(3-aminobutyl)-2-phenacylsulfanylacetamide;hydrochloride is CC(N)CCNC(=O)CSCC(=O)c1ccccc1.Cl.
What is the InChIKey of N-(3-aminobutyl)-2-phenacylsulfanylacetamide;hydrochloride?
The InChIKey is WZVXBRXOQKGKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S.ClH/c1-11(15)7-8-16-14(18)10-19-9-13(17)12-5-3-2-4-6-12;/h2-6,11H,7-10,15H2,1H3,(H,16,18);1H.
What are the key properties of N-(3-aminobutyl)-2-phenacylsulfanylacetamide;hydrochloride?
N-(3-aminobutyl)-2-phenacylsulfanylacetamide;hydrochloride has a molecular weight of 316.85 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-2-phenacylsulfanylacetamide;hydrochloride is sourced from PubChem (CID 119495825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).