2-(3-aminobutylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

C15H24N2O2S — CID 66233283

IUPAC2-(3-aminobutylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSCCC(C)N)cc1
InChIInChI=1S/C15H24N2O2S/c1-12(16)8-10-20-11-15(18)17-9-7-13-3-5-14(19-2)6-4-13/h3-6,12H,7-11,16H2,1-2H3,(H,17,18)
InChIKeyOGSTXVLFDYPJFK-UHFFFAOYSA-N
MW296.44 g/mol
LogP1.82
Rot. Bonds9

About 2-(3-aminobutylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

2-(3-aminobutylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 66233283) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 2-(3-aminobutylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-aminobutylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
PubChem CID66233283
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name2-(3-aminobutylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSCCC(C)N)cc1
InChIInChI=1S/C15H24N2O2S/c1-12(16)8-10-20-11-15(18)17-9-7-13-3-5-14(19-2)6-4-13/h3-6,12H,7-11,16H2,1-2H3,(H,17,18)
InChIKeyOGSTXVLFDYPJFK-UHFFFAOYSA-N
XLogP1.82
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-amino-2-methylpropyl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 66226351
2-(4-hydroxybutan-2-ylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 66138384
2-(2,3-dihydroxypropylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 79682657
N-(3-aminobutyl)-3-(4-methoxyphenyl)propanamide;hydrochloride
CID 119498019
4-amino-N-[3-(4-methoxyphenyl)propyl]pentanamide
CID 120560980
2-amino-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 24710031
2-[(4-bromophenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2971850
(2R)-2-amino-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide
CID 104906757
N-(3-aminobutyl)-6-(4-methoxyphenyl)hexanamide;hydrochloride
CID 119496458
3-amino-N-[2-(4-methoxyphenyl)ethyl]-3-phenylpropanamide;hydrochloride
CID 119948729
(2R)-2-hydroxy-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 175743514
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40969765

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminobutylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(3-aminobutylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide (CID 66233283) is 2-(3-aminobutylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(3-aminobutylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(3-aminobutylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)CSCCC(C)N)cc1.
What is the InChIKey of 2-(3-aminobutylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The InChIKey is OGSTXVLFDYPJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-12(16)8-10-20-11-15(18)17-9-7-13-3-5-14(19-2)6-4-13/h3-6,12H,7-11,16H2,1-2H3,(H,17,18).
What are the key properties of 2-(3-aminobutylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide?
2-(3-aminobutylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 296.44 g/mol, XLogP of 1.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminobutylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 66233283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).