(2R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide

C23H27N3O2 — CID 37496509

IUPAC(2R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
SMILESC[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)NCCN1CCc2ccccc2C1
InChIInChI=1S/C23H27N3O2/c1-18(25-22(27)12-11-19-7-3-2-4-8-19)23(28)24-14-16-26-15-13-20-9-5-6-10-21(20)17-26/h2-12,18H,13-17H2,1H3,(H,24,28)(H,25,27)/b12-11+/t18-/m1/s1
InChIKeyBJRMPQJMASFPAJ-IENJSVCTSA-N
MW377.49 g/mol
LogP2.38
Rot. Bonds7

About (2R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide

(2R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (PubChem CID 37496509) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is (2R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
PubChem CID37496509
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name(2R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
SMILESC[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)NCCN1CCc2ccccc2C1
InChIInChI=1S/C23H27N3O2/c1-18(25-22(27)12-11-19-7-3-2-4-8-19)23(28)24-14-16-26-15-13-20-9-5-6-10-21(20)17-26/h2-12,18H,13-17H2,1H3,(H,24,28)(H,25,27)/b12-11+/t18-/m1/s1
InChIKeyBJRMPQJMASFPAJ-IENJSVCTSA-N
XLogP2.38
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-morpholin-4-ylpropyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51162206
N-(2-hydroxyethyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 110877634
(E)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-phenylprop-2-enamide
CID 56766035
2-chloro-N-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-1-oxopropan-2-yl]benzamide
CID 51113341
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide
CID 76861141
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylbutanamide
CID 120502990
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-hydroxy-2-phenylacetamide
CID 111536531
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
N-methyl-2-(3-phenylprop-2-enoylamino)propanamide
CID 75266241
(E)-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]prop-2-enehydrazide
CID 142124099
N-[2-(benzenesulfonyl)ethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 55843820
N-[[2-(hydroxymethyl)phenyl]methyl]-2-(3-phenylprop-2-enoylamino)propanamide
CID 110908948

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The IUPAC name of (2R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (CID 37496509) is (2R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The canonical SMILES for (2R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is C[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)NCCN1CCc2ccccc2C1.
What is the InChIKey of (2R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The InChIKey is BJRMPQJMASFPAJ-IENJSVCTSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-18(25-22(27)12-11-19-7-3-2-4-8-19)23(28)24-14-16-26-15-13-20-9-5-6-10-21(20)17-26/h2-12,18H,13-17H2,1H3,(H,24,28)(H,25,27)/b12-11+/t18-/m1/s1.
What are the key properties of (2R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
(2R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide has a molecular weight of 377.49 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is sourced from PubChem (CID 37496509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).