N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide

C23H22N2O4 — CID 1466116

IUPACN-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide
SMILESC#CC(=O)N(c1ccc2c(c1)OCO2)[C@H](C(=O)NC1CCCC1)c1ccccc1
InChIInChI=1S/C23H22N2O4/c1-2-21(26)25(18-12-13-19-20(14-18)29-15-28-19)22(16-8-4-3-5-9-16)23(27)24-17-10-6-7-11-17/h1,3-5,8-9,12-14,17,22H,6-7,10-11,15H2,(H,24,27)/t22-/m0/s1
InChIKeyHNWBLSKKIQLLAG-QFIPXVFZSA-N
MW390.44 g/mol
LogP3.18
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide

N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide (PubChem CID 1466116) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide
PubChem CID1466116
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC NameN-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide
SMILESC#CC(=O)N(c1ccc2c(c1)OCO2)[C@H](C(=O)NC1CCCC1)c1ccccc1
InChIInChI=1S/C23H22N2O4/c1-2-21(26)25(18-12-13-19-20(14-18)29-15-28-19)22(16-8-4-3-5-9-16)23(27)24-17-10-6-7-11-17/h1,3-5,8-9,12-14,17,22H,6-7,10-11,15H2,(H,24,27)/t22-/m0/s1
InChIKeyHNWBLSKKIQLLAG-QFIPXVFZSA-N
XLogP3.18
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.18
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-[(1R)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]prop-2-ynamide
CID 1466125
N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide
CID 1435781
2-[1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-phenylacetamide
CID 3190705
N-(3-cyclopentyl-2-oxo-1-phenylpropyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-ynamide
CID 159304309
N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(2-methylphenyl)prop-2-ynamide
CID 1466138
N-(1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]furan-2-carboxamide
CID 3196461
N-(1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]furan-2-carboxamide
CID 3196538
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-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide
CID 3190974
N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide
CID 3191266
(2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
CID 1167192
N-(2,3,4a,5-tetrahydro-1,4-benzodioxin-6-yl)-N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide
CID 123283203

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide (CID 1466116) is N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide is C#CC(=O)N(c1ccc2c(c1)OCO2)[C@H](C(=O)NC1CCCC1)c1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide?
The InChIKey is HNWBLSKKIQLLAG-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-2-21(26)25(18-12-13-19-20(14-18)29-15-28-19)22(16-8-4-3-5-9-16)23(27)24-17-10-6-7-11-17/h1,3-5,8-9,12-14,17,22H,6-7,10-11,15H2,(H,24,27)/t22-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide?
N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide has a molecular weight of 390.44 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide is sourced from PubChem (CID 1466116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).