N-(2,3,4a,5-tetrahydro-1,4-benzodioxin-6-yl)-N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide

C24H26N2O4 — CID 123283203

IUPACN-(2,3,4a,5-tetrahydro-1,4-benzodioxin-6-yl)-N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide
SMILESC#CC(=O)N(C1=CC=C2OCCOC2C1)C(C(=O)NC1CCCC1)c1ccccc1
InChIInChI=1S/C24H26N2O4/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/h1,3-5,8-9,12-13,18,21,23H,6-7,10-11,14-16H2,(H,25,28)
InChIKeyFGKKJBCMHIETEQ-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.84
Rot. Bonds5

About N-(2,3,4a,5-tetrahydro-1,4-benzodioxin-6-yl)-N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide

N-(2,3,4a,5-tetrahydro-1,4-benzodioxin-6-yl)-N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide (PubChem CID 123283203) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is N-(2,3,4a,5-tetrahydro-1,4-benzodioxin-6-yl)-N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide.

Molecular Properties

Compound NameN-(2,3,4a,5-tetrahydro-1,4-benzodioxin-6-yl)-N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide
PubChem CID123283203
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC NameN-(2,3,4a,5-tetrahydro-1,4-benzodioxin-6-yl)-N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide
SMILESC#CC(=O)N(C1=CC=C2OCCOC2C1)C(C(=O)NC1CCCC1)c1ccccc1
InChIInChI=1S/C24H26N2O4/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/h1,3-5,8-9,12-13,18,21,23H,6-7,10-11,14-16H2,(H,25,28)
InChIKeyFGKKJBCMHIETEQ-UHFFFAOYSA-N
XLogP2.84
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(2-methylphenyl)prop-2-ynamide
CID 1466138
N-[(2-chlorophenyl)methyl]-N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide
CID 52951265
N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide
CID 1466114
N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)prop-2-ynamide
CID 3216713
N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 58241186
N-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]prop-2-ynamide
CID 1466125
N-(3-cyclopentyl-2-oxo-1-phenylpropyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-ynamide
CID 159304309
N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 44546043
N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25410825
N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide
CID 1435781
N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-(2,4,6-trimethylphenyl)thiadiazole-4-carboxamide
CID 1467656

Frequently Asked Questions

What is the IUPAC name of N-(2,3,4a,5-tetrahydro-1,4-benzodioxin-6-yl)-N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide?
The IUPAC name of N-(2,3,4a,5-tetrahydro-1,4-benzodioxin-6-yl)-N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide (CID 123283203) is N-(2,3,4a,5-tetrahydro-1,4-benzodioxin-6-yl)-N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide.
What is the SMILES notation for N-(2,3,4a,5-tetrahydro-1,4-benzodioxin-6-yl)-N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide?
The canonical SMILES for N-(2,3,4a,5-tetrahydro-1,4-benzodioxin-6-yl)-N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide is C#CC(=O)N(C1=CC=C2OCCOC2C1)C(C(=O)NC1CCCC1)c1ccccc1.
What is the InChIKey of N-(2,3,4a,5-tetrahydro-1,4-benzodioxin-6-yl)-N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide?
The InChIKey is FGKKJBCMHIETEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/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/h1,3-5,8-9,12-13,18,21,23H,6-7,10-11,14-16H2,(H,25,28).
What are the key properties of N-(2,3,4a,5-tetrahydro-1,4-benzodioxin-6-yl)-N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide?
N-(2,3,4a,5-tetrahydro-1,4-benzodioxin-6-yl)-N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide has a molecular weight of 406.48 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,4a,5-tetrahydro-1,4-benzodioxin-6-yl)-N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide is sourced from PubChem (CID 123283203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).