[(4S)-3,4-dihydro-2H-chromen-4-yl]-[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]azanium

C25H27N2O3+ — CID 8773859

IUPAC[(4S)-3,4-dihydro-2H-chromen-4-yl]-[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]azanium
SMILESCCOc1ccccc1NC(=O)[C@@H]([NH2+][C@H]1CCOc2ccccc21)c1ccccc1
InChIInChI=1S/C25H26N2O3/c1-2-29-23-15-9-7-13-21(23)27-25(28)24(18-10-4-3-5-11-18)26-20-16-17-30-22-14-8-6-12-19(20)22/h3-15,20,24,26H,2,16-17H2,1H3,(H,27,28)/p+1/t20-,24-/m0/s1
InChIKeyJFLAIBTWPLYWOC-RDPSFJRHSA-O
MW403.50 g/mol
LogP3.85
Rot. Bonds7

About [(4S)-3,4-dihydro-2H-chromen-4-yl]-[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]azanium

[(4S)-3,4-dihydro-2H-chromen-4-yl]-[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]azanium (PubChem CID 8773859) has the molecular formula C25H27N2O3+ and a molecular weight of 403.50 g/mol. Its IUPAC name is [(4S)-3,4-dihydro-2H-chromen-4-yl]-[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]azanium.

Molecular Properties

Compound Name[(4S)-3,4-dihydro-2H-chromen-4-yl]-[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]azanium
PubChem CID8773859
Molecular FormulaC25H27N2O3+
Molecular Weight403.50 g/mol
Exact Mass403.20
IUPAC Name[(4S)-3,4-dihydro-2H-chromen-4-yl]-[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]azanium
SMILESCCOc1ccccc1NC(=O)[C@@H]([NH2+][C@H]1CCOc2ccccc21)c1ccccc1
InChIInChI=1S/C25H26N2O3/c1-2-29-23-15-9-7-13-21(23)27-25(28)24(18-10-4-3-5-11-18)26-20-16-17-30-22-14-8-6-12-19(20)22/h3-15,20,24,26H,2,16-17H2,1H3,(H,27,28)/p+1/t20-,24-/m0/s1
InChIKeyJFLAIBTWPLYWOC-RDPSFJRHSA-O
XLogP3.85
TPSA64.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(4S)-3,4-dihydro-2H-chromen-4-yl]-[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]azanium with MolForge

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Related Compounds

[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 2468749
cycloheptyl-[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]azanium
CID 8967736
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]-propan-2-ylazanium
CID 2533842
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]-(3-ethoxypropyl)azanium
CID 7928757
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]-[(4-methylphenyl)methyl]azanium
CID 7928835
(2R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 124738878
(2R)-N-(2-ethoxyphenyl)-2-(4-hydroxypiperidin-1-yl)-2-phenylacetamide
CID 29440121
(2S)-2-amino-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 22691717
(2S)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 2468553
(2R)-2-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 8773922
(2S)-N-(2-ethoxyphenyl)-2-(4-ethylpiperazin-1-yl)-2-phenylacetamide
CID 7928314
N-(2-ethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylacetamide
CID 111333839

Frequently Asked Questions

What is the IUPAC name of [(4S)-3,4-dihydro-2H-chromen-4-yl]-[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]azanium?
The IUPAC name of [(4S)-3,4-dihydro-2H-chromen-4-yl]-[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]azanium (CID 8773859) is [(4S)-3,4-dihydro-2H-chromen-4-yl]-[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]azanium.
What is the SMILES notation for [(4S)-3,4-dihydro-2H-chromen-4-yl]-[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]azanium?
The canonical SMILES for [(4S)-3,4-dihydro-2H-chromen-4-yl]-[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]azanium is CCOc1ccccc1NC(=O)[C@@H]([NH2+][C@H]1CCOc2ccccc21)c1ccccc1.
What is the InChIKey of [(4S)-3,4-dihydro-2H-chromen-4-yl]-[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]azanium?
The InChIKey is JFLAIBTWPLYWOC-RDPSFJRHSA-O. The full InChI is InChI=1S/C25H26N2O3/c1-2-29-23-15-9-7-13-21(23)27-25(28)24(18-10-4-3-5-11-18)26-20-16-17-30-22-14-8-6-12-19(20)22/h3-15,20,24,26H,2,16-17H2,1H3,(H,27,28)/p+1/t20-,24-/m0/s1.
What are the key properties of [(4S)-3,4-dihydro-2H-chromen-4-yl]-[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]azanium?
[(4S)-3,4-dihydro-2H-chromen-4-yl]-[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]azanium has a molecular weight of 403.50 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-3,4-dihydro-2H-chromen-4-yl]-[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]azanium is sourced from PubChem (CID 8773859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).