(E)-N-[(1R)-1-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]-3-phenylprop-2-enamide

C20H21NO2 — CID 5420874

IUPAC(E)-N-[(1R)-1-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]-3-phenylprop-2-enamide
SMILESC[C@@H](NC(=O)/C=C/c1ccccc1)[C@H]1OCCc2ccccc21
InChIInChI=1S/C20H21NO2/c1-15(20-18-10-6-5-9-17(18)13-14-23-20)21-19(22)12-11-16-7-3-2-4-8-16/h2-12,15,20H,13-14H2,1H3,(H,21,22)/b12-11+/t15-,20-/m1/s1
InChIKeyKBEHEPIHIKNOCU-NVBSGXMSSA-N
MW307.39 g/mol
LogP3.52
Rot. Bonds4

About (E)-N-[(1R)-1-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]-3-phenylprop-2-enamide

(E)-N-[(1R)-1-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]-3-phenylprop-2-enamide (PubChem CID 5420874) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is (E)-N-[(1R)-1-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1R)-1-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]-3-phenylprop-2-enamide
PubChem CID5420874
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name(E)-N-[(1R)-1-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]-3-phenylprop-2-enamide
SMILESC[C@@H](NC(=O)/C=C/c1ccccc1)[C@H]1OCCc2ccccc21
InChIInChI=1S/C20H21NO2/c1-15(20-18-10-6-5-9-17(18)13-14-23-20)21-19(22)12-11-16-7-3-2-4-8-16/h2-12,15,20H,13-14H2,1H3,(H,21,22)/b12-11+/t15-,20-/m1/s1
InChIKeyKBEHEPIHIKNOCU-NVBSGXMSSA-N
XLogP3.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-phenylprop-2-enamide
CID 98510446
3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 43092435
3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7074355
N-[(2S)-1-hydroxypropan-2-yl]-3-phenylprop-2-enamide
CID 79023633
(2R)-3-methyl-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79011095
(E)-N-(1-hydroxypropan-2-yl)-3-phenylprop-2-enamide
CID 6434086
3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 6078411
(E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-phenylprop-2-enamide
CID 103816948
1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-1-phenylmethanamine
CID 105083589
N-[1-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-phenylprop-2-enamide
CID 91552807
N-(4-hydroxycyclohexyl)-2-(3-phenylprop-2-enoylamino)propanamide
CID 110877650
N-methyl-2-(3-phenylprop-2-enoylamino)propanamide
CID 75266241

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R)-1-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(1R)-1-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]-3-phenylprop-2-enamide (CID 5420874) is (E)-N-[(1R)-1-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(1R)-1-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(1R)-1-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]-3-phenylprop-2-enamide is C[C@@H](NC(=O)/C=C/c1ccccc1)[C@H]1OCCc2ccccc21.
What is the InChIKey of (E)-N-[(1R)-1-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]-3-phenylprop-2-enamide?
The InChIKey is KBEHEPIHIKNOCU-NVBSGXMSSA-N. The full InChI is InChI=1S/C20H21NO2/c1-15(20-18-10-6-5-9-17(18)13-14-23-20)21-19(22)12-11-16-7-3-2-4-8-16/h2-12,15,20H,13-14H2,1H3,(H,21,22)/b12-11+/t15-,20-/m1/s1.
What are the key properties of (E)-N-[(1R)-1-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]-3-phenylprop-2-enamide?
(E)-N-[(1R)-1-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]-3-phenylprop-2-enamide has a molecular weight of 307.39 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R)-1-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 5420874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).