N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-benzylsulfanylacetamide

C21H24N2OS — CID 71792878

IUPACN-[4-[benzyl(methyl)amino]but-2-ynyl]-2-benzylsulfanylacetamide
SMILESCN(CC#CCNC(=O)CSCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H24N2OS/c1-23(16-19-10-4-2-5-11-19)15-9-8-14-22-21(24)18-25-17-20-12-6-3-7-13-20/h2-7,10-13H,14-18H2,1H3,(H,22,24)
InChIKeyFEVPSXDMPQDTGH-UHFFFAOYSA-N
MW352.50 g/mol
LogP3.17
Rot. Bonds8

About N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-benzylsulfanylacetamide

N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-benzylsulfanylacetamide (PubChem CID 71792878) has the molecular formula C21H24N2OS and a molecular weight of 352.50 g/mol. Its IUPAC name is N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-benzylsulfanylacetamide.

Molecular Properties

Compound NameN-[4-[benzyl(methyl)amino]but-2-ynyl]-2-benzylsulfanylacetamide
PubChem CID71792878
Molecular FormulaC21H24N2OS
Molecular Weight352.50 g/mol
Exact Mass352.16
IUPAC NameN-[4-[benzyl(methyl)amino]but-2-ynyl]-2-benzylsulfanylacetamide
SMILESCN(CC#CCNC(=O)CSCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H24N2OS/c1-23(16-19-10-4-2-5-11-19)15-9-8-14-22-21(24)18-25-17-20-12-6-3-7-13-20/h2-7,10-13H,14-18H2,1H3,(H,22,24)
InChIKeyFEVPSXDMPQDTGH-UHFFFAOYSA-N
XLogP3.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[benzyl(methyl)amino]but-2-ynyl]acetamide
CID 21390504
N-[4-[benzyl(methyl)amino]but-2-ynyl]-3-methylbutanamide
CID 71792865
2-benzylsulfanyl-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide
CID 90551897
N-[3-[benzyl(methyl)amino]propyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide
CID 55738018
2-benzylsulfanyl-N-[2-[(2-benzylsulfanylacetyl)amino]ethyl]acetamide
CID 7784841
(2R)-N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-phenylbutanamide
CID 95985586
(2S)-N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-phenylbutanamide
CID 95985585
N-[4-[benzyl(methyl)amino]but-2-ynyl]-3-phenylprop-2-enamide
CID 71960612
N-[4-[benzyl(methyl)amino]but-2-ynyl]-4-chlorobenzamide
CID 71792872
2-[(2-benzylsulfanylacetyl)amino]-N-ethylacetamide
CID 9289997
N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 71792859
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136

Frequently Asked Questions

What is the IUPAC name of N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-benzylsulfanylacetamide?
The IUPAC name of N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-benzylsulfanylacetamide (CID 71792878) is N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-benzylsulfanylacetamide.
What is the SMILES notation for N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-benzylsulfanylacetamide?
The canonical SMILES for N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-benzylsulfanylacetamide is CN(CC#CCNC(=O)CSCc1ccccc1)Cc1ccccc1.
What is the InChIKey of N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-benzylsulfanylacetamide?
The InChIKey is FEVPSXDMPQDTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2OS/c1-23(16-19-10-4-2-5-11-19)15-9-8-14-22-21(24)18-25-17-20-12-6-3-7-13-20/h2-7,10-13H,14-18H2,1H3,(H,22,24).
What are the key properties of N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-benzylsulfanylacetamide?
N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-benzylsulfanylacetamide has a molecular weight of 352.50 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-benzylsulfanylacetamide is sourced from PubChem (CID 71792878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).