N-(3-cyclopentyl-2-oxo-1-phenylpropyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-ynamide

C25H25NO4 — CID 159304309

IUPACN-(3-cyclopentyl-2-oxo-1-phenylpropyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-ynamide
SMILESC#CC(=O)N(c1ccc2c(c1)OCCO2)C(C(=O)CC1CCCC1)c1ccccc1
InChIInChI=1S/C25H25NO4/c1-2-24(28)26(20-12-13-22-23(17-20)30-15-14-29-22)25(19-10-4-3-5-11-19)21(27)16-18-8-6-7-9-18/h1,3-5,10-13,17-18,25H,6-9,14-16H2
InChIKeyMSOKVOHFSWRXKW-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.31
Rot. Bonds6

About N-(3-cyclopentyl-2-oxo-1-phenylpropyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-ynamide

N-(3-cyclopentyl-2-oxo-1-phenylpropyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-ynamide (PubChem CID 159304309) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is N-(3-cyclopentyl-2-oxo-1-phenylpropyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-ynamide.

Molecular Properties

Compound NameN-(3-cyclopentyl-2-oxo-1-phenylpropyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-ynamide
PubChem CID159304309
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC NameN-(3-cyclopentyl-2-oxo-1-phenylpropyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-ynamide
SMILESC#CC(=O)N(c1ccc2c(c1)OCCO2)C(C(=O)CC1CCCC1)c1ccccc1
InChIInChI=1S/C25H25NO4/c1-2-24(28)26(20-12-13-22-23(17-20)30-15-14-29-22)25(19-10-4-3-5-11-19)21(27)16-18-8-6-7-9-18/h1,3-5,10-13,17-18,25H,6-9,14-16H2
InChIKeyMSOKVOHFSWRXKW-UHFFFAOYSA-N
XLogP4.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-cyclopentyl-2-oxo-1-phenylpropyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-ynamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide
CID 1466116
N-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]prop-2-ynamide
CID 1466125
1-chloro-3-cyclobutyl-1-phenylpropan-2-one
CID 103164090
N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide
CID 1435781
N-(2,3,4a,5-tetrahydro-1,4-benzodioxin-6-yl)-N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide
CID 123283203
N-(2-amino-2-oxo-1-phenylethyl)-N-cyclohexylprop-2-ynamide
CID 170769067
N-benzhydryl-2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]acetamide
CID 10344048
N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide
CID 1439666
(2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-fluorophenyl)acetamide
CID 1167860
N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide
CID 1466114
2-[1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-phenylacetamide
CID 3190705
2-cyclopentyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 47097716

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopentyl-2-oxo-1-phenylpropyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-ynamide?
The IUPAC name of N-(3-cyclopentyl-2-oxo-1-phenylpropyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-ynamide (CID 159304309) is N-(3-cyclopentyl-2-oxo-1-phenylpropyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-ynamide.
What is the SMILES notation for N-(3-cyclopentyl-2-oxo-1-phenylpropyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-ynamide?
The canonical SMILES for N-(3-cyclopentyl-2-oxo-1-phenylpropyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-ynamide is C#CC(=O)N(c1ccc2c(c1)OCCO2)C(C(=O)CC1CCCC1)c1ccccc1.
What is the InChIKey of N-(3-cyclopentyl-2-oxo-1-phenylpropyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-ynamide?
The InChIKey is MSOKVOHFSWRXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4/c1-2-24(28)26(20-12-13-22-23(17-20)30-15-14-29-22)25(19-10-4-3-5-11-19)21(27)16-18-8-6-7-9-18/h1,3-5,10-13,17-18,25H,6-9,14-16H2.
What are the key properties of N-(3-cyclopentyl-2-oxo-1-phenylpropyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-ynamide?
N-(3-cyclopentyl-2-oxo-1-phenylpropyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-ynamide has a molecular weight of 403.48 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopentyl-2-oxo-1-phenylpropyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-ynamide is sourced from PubChem (CID 159304309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).