N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-ynamide

C24H24N2O4 — CID 3216695

IUPACN-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-ynamide
SMILESC#CC(=O)N(c1ccc2c(c1)OCCO2)C(C(=O)NC1CCCC1)c1ccccc1
InChIInChI=1S/C24H24N2O4/c1-2-22(27)26(19-12-13-20-21(16-19)30-15-14-29-20)23(17-8-4-3-5-9-17)24(28)25-18-10-6-7-11-18/h1,3-5,8-9,12-13,16,18,23H,6-7,10-11,14-15H2,(H,25,28)
InChIKeyWBTZWOVJDILQRA-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.22
Rot. Bonds5

About N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-ynamide

N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-ynamide (PubChem CID 3216695) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-ynamide.

Molecular Properties

Compound NameN-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-ynamide
PubChem CID3216695
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC NameN-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-ynamide
SMILESC#CC(=O)N(c1ccc2c(c1)OCCO2)C(C(=O)NC1CCCC1)c1ccccc1
InChIInChI=1S/C24H24N2O4/c1-2-22(27)26(19-12-13-20-21(16-19)30-15-14-29-20)23(17-8-4-3-5-9-17)24(28)25-18-10-6-7-11-18/h1,3-5,8-9,12-13,16,18,23H,6-7,10-11,14-15H2,(H,25,28)
InChIKeyWBTZWOVJDILQRA-UHFFFAOYSA-N
XLogP3.22
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-ynamide with MolForge

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Related Compounds

2-(5-butoxy-1-oxo-2-isoquinolinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 23640021
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpiperidin-1-yl)-2-phenylacetamide
CID 3240990
Cyclohexanecarboxylic acid {2-[4-(2,3-dihydro-benzo[1,4]dioxin-5-yl)-piperazin-1-yl-]ethyl}-amide
CID 9799670
CeMMEC13
CID 110694558
2-(4-benzylpiperidin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2332755
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 11948728
N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 730782
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylcyclopentanecarboxamide
CID 2561217
N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-N'-(2-phenylethyl)ethane-1,2-diamide
CID 3154023
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylpiperidin-1-yl)acetamide
CID 3365341
2-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 3956480
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4591414

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-ynamide?
The IUPAC name of N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-ynamide (CID 3216695) is N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-ynamide.
What is the SMILES notation for N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-ynamide?
The canonical SMILES for N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-ynamide is C#CC(=O)N(c1ccc2c(c1)OCCO2)C(C(=O)NC1CCCC1)c1ccccc1.
What is the InChIKey of N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-ynamide?
The InChIKey is WBTZWOVJDILQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-2-22(27)26(19-12-13-20-21(16-19)30-15-14-29-20)23(17-8-4-3-5-9-17)24(28)25-18-10-6-7-11-18/h1,3-5,8-9,12-13,16,18,23H,6-7,10-11,14-15H2,(H,25,28).
What are the key properties of N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-ynamide?
N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-ynamide has a molecular weight of 404.47 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-ynamide is sourced from PubChem (CID 3216695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).