N-[3-[4-(3-methylbutyl)phenyl]prop-2-ynyl]propanamide

C17H23NO — CID 168888399

IUPACN-[3-[4-(3-methylbutyl)phenyl]prop-2-ynyl]propanamide
SMILESCCC(=O)NCC#Cc1ccc(CCC(C)C)cc1
InChIInChI=1S/C17H23NO/c1-4-17(19)18-13-5-6-15-9-11-16(12-10-15)8-7-14(2)3/h9-12,14H,4,7-8,13H2,1-3H3,(H,18,19)
InChIKeyAIFUGUGTIBXZDM-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.15
Rot. Bonds5

About N-[3-[4-(3-methylbutyl)phenyl]prop-2-ynyl]propanamide

N-[3-[4-(3-methylbutyl)phenyl]prop-2-ynyl]propanamide (PubChem CID 168888399) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is N-[3-[4-(3-methylbutyl)phenyl]prop-2-ynyl]propanamide.

Molecular Properties

Compound NameN-[3-[4-(3-methylbutyl)phenyl]prop-2-ynyl]propanamide
PubChem CID168888399
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC NameN-[3-[4-(3-methylbutyl)phenyl]prop-2-ynyl]propanamide
SMILESCCC(=O)NCC#Cc1ccc(CCC(C)C)cc1
InChIInChI=1S/C17H23NO/c1-4-17(19)18-13-5-6-15-9-11-16(12-10-15)8-7-14(2)3/h9-12,14H,4,7-8,13H2,1-3H3,(H,18,19)
InChIKeyAIFUGUGTIBXZDM-UHFFFAOYSA-N
XLogP3.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-acetamidophenyl)prop-2-ynyl]propanamide
CID 90551520
2-methyl-N-[3-[4-(2-methylpropyl)phenyl]prop-2-ynyl]propanamide;molecular hydrogen
CID 153371003
3-(4-methoxyphenyl)-N-[3-(4-methoxyphenyl)prop-2-ynyl]propanamide
CID 90549032
4-[3-(3-phenylpropanoylamino)prop-1-ynyl]benzamide
CID 90549829
2-naphthalen-2-yl-N-(3-phenylprop-2-ynyl)acetamide
CID 51332454
2-amino-N-(3-phenylprop-2-ynyl)acetamide
CID 112687685
N-[4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylpentanamide
CID 60803615
2-(4-chlorophenyl)-N-(3-phenylprop-2-ynyl)acetamide
CID 51325787
N-[3-(4-fluorophenyl)prop-2-ynyl]pentanamide
CID 90548082
5-methyl-1-(4-propylphenyl)hex-1-yn-3-one
CID 138963364
3-[4-(methylsulfamoyl)phenyl]-N-(3-phenylprop-2-ynyl)propanamide
CID 51332572
4-[3-(4-phenylbutanoylamino)prop-1-ynyl]benzamide
CID 90549830

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-methylbutyl)phenyl]prop-2-ynyl]propanamide?
The IUPAC name of N-[3-[4-(3-methylbutyl)phenyl]prop-2-ynyl]propanamide (CID 168888399) is N-[3-[4-(3-methylbutyl)phenyl]prop-2-ynyl]propanamide.
What is the SMILES notation for N-[3-[4-(3-methylbutyl)phenyl]prop-2-ynyl]propanamide?
The canonical SMILES for N-[3-[4-(3-methylbutyl)phenyl]prop-2-ynyl]propanamide is CCC(=O)NCC#Cc1ccc(CCC(C)C)cc1.
What is the InChIKey of N-[3-[4-(3-methylbutyl)phenyl]prop-2-ynyl]propanamide?
The InChIKey is AIFUGUGTIBXZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-4-17(19)18-13-5-6-15-9-11-16(12-10-15)8-7-14(2)3/h9-12,14H,4,7-8,13H2,1-3H3,(H,18,19).
What are the key properties of N-[3-[4-(3-methylbutyl)phenyl]prop-2-ynyl]propanamide?
N-[3-[4-(3-methylbutyl)phenyl]prop-2-ynyl]propanamide has a molecular weight of 257.38 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-methylbutyl)phenyl]prop-2-ynyl]propanamide is sourced from PubChem (CID 168888399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).