(E)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-nitrophenyl)prop-2-enamide

C21H23N3O3 — CID 39614402

IUPAC(E)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCCN1CCc2ccccc2C1
InChIInChI=1S/C21H23N3O3/c25-21(10-9-17-5-3-8-20(15-17)24(26)27)22-12-4-13-23-14-11-18-6-1-2-7-19(18)16-23/h1-3,5-10,15H,4,11-14,16H2,(H,22,25)/b10-9+
InChIKeyPUAUYIZNEJZEGB-MDZDMXLPSA-N
MW365.43 g/mol
LogP3.17
Rot. Bonds7

About (E)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 39614402) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is (E)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID39614402
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name(E)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCCN1CCc2ccccc2C1
InChIInChI=1S/C21H23N3O3/c25-21(10-9-17-5-3-8-20(15-17)24(26)27)22-12-4-13-23-14-11-18-6-1-2-7-19(18)16-23/h1-3,5-10,15H,4,11-14,16H2,(H,22,25)/b10-9+
InChIKeyPUAUYIZNEJZEGB-MDZDMXLPSA-N
XLogP3.17
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]prop-2-enamide
CID 97455084
(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide
CID 22301701
(E)-3-(4-nitrophenyl)-N-[3-[4-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6075459
N-(3,3-diphenylpropyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3521340
(E)-3-(3-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 2281810
(E)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 37496007
(E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(3-nitrophenyl)prop-2-enamide
CID 52915387
(E)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(1,3-thiazol-2-yl)prop-2-enamide
CID 51089112
(E)-3-(3-nitrophenyl)-N-pent-3-ynylprop-2-enamide
CID 115979788
(E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2283739
(2R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 37496509
3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 3586028

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-nitrophenyl)prop-2-enamide (CID 39614402) is (E)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-nitrophenyl)prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCCN1CCc2ccccc2C1.
What is the InChIKey of (E)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is PUAUYIZNEJZEGB-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H23N3O3/c25-21(10-9-17-5-3-8-20(15-17)24(26)27)22-12-4-13-23-14-11-18-6-1-2-7-19(18)16-23/h1-3,5-10,15H,4,11-14,16H2,(H,22,25)/b10-9+.
What are the key properties of (E)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 365.43 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 39614402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).