N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-(prop-2-enylamino)acetamide

C18H21FN2OS — CID 4580997

IUPACN-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-(prop-2-enylamino)acetamide
SMILESC=CCNCC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C
InChIInChI=1S/C18H21FN2OS/c1-3-9-20-11-18(22)21(13-17-14(2)8-10-23-17)12-15-4-6-16(19)7-5-15/h3-8,10,20H,1,9,11-13H2,2H3
InChIKeyAQDZBJGAYDPQLW-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.50
Rot. Bonds8

About N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-(prop-2-enylamino)acetamide

N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-(prop-2-enylamino)acetamide (PubChem CID 4580997) has the molecular formula C18H21FN2OS and a molecular weight of 332.44 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-(prop-2-enylamino)acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-(prop-2-enylamino)acetamide
PubChem CID4580997
Molecular FormulaC18H21FN2OS
Molecular Weight332.44 g/mol
Exact Mass332.14
IUPAC NameN-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-(prop-2-enylamino)acetamide
SMILESC=CCNCC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C
InChIInChI=1S/C18H21FN2OS/c1-3-9-20-11-18(22)21(13-17-14(2)8-10-23-17)12-15-4-6-16(19)7-5-15/h3-8,10,20H,1,9,11-13H2,2H3
InChIKeyAQDZBJGAYDPQLW-UHFFFAOYSA-N
XLogP3.50
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-(prop-2-enylamino)acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-(prop-2-enylamino)acetamide (CID 4580997) is N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-(prop-2-enylamino)acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-(prop-2-enylamino)acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-(prop-2-enylamino)acetamide is C=CCNCC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-(prop-2-enylamino)acetamide?
The InChIKey is AQDZBJGAYDPQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2OS/c1-3-9-20-11-18(22)21(13-17-14(2)8-10-23-17)12-15-4-6-16(19)7-5-15/h3-8,10,20H,1,9,11-13H2,2H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-(prop-2-enylamino)acetamide?
N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-(prop-2-enylamino)acetamide has a molecular weight of 332.44 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-(prop-2-enylamino)acetamide is sourced from PubChem (CID 4580997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).