2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(furan-2-ylmethyl)-N-prop-2-ynylacetamide

C19H19NO3 — CID 95628259

IUPAC2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(furan-2-ylmethyl)-N-prop-2-ynylacetamide
SMILESC#CCN(Cc1ccco1)C(=O)C[C@H]1OCCc2ccccc21
InChIInChI=1S/C19H19NO3/c1-2-10-20(14-16-7-5-11-22-16)19(21)13-18-17-8-4-3-6-15(17)9-12-23-18/h1,3-8,11,18H,9-10,12-14H2/t18-/m1/s1
InChIKeyPATJSDPBTDNURA-GOSISDBHSA-N
MW309.37 g/mol
LogP2.95
Rot. Bonds5

About 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(furan-2-ylmethyl)-N-prop-2-ynylacetamide

2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(furan-2-ylmethyl)-N-prop-2-ynylacetamide (PubChem CID 95628259) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(furan-2-ylmethyl)-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(furan-2-ylmethyl)-N-prop-2-ynylacetamide
PubChem CID95628259
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(furan-2-ylmethyl)-N-prop-2-ynylacetamide
SMILESC#CCN(Cc1ccco1)C(=O)C[C@H]1OCCc2ccccc21
InChIInChI=1S/C19H19NO3/c1-2-10-20(14-16-7-5-11-22-16)19(21)13-18-17-8-4-3-6-15(17)9-12-23-18/h1,3-8,11,18H,9-10,12-14H2/t18-/m1/s1
InChIKeyPATJSDPBTDNURA-GOSISDBHSA-N
XLogP2.95
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylcyclopropyl)ethanone
CID 65421680
1-(3-bicyclo[3.1.0]hexanyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 114977102
(1R)-N-(furan-2-ylmethyl)-N-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 124578245
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiolan-2-yl)ethanone
CID 80621935
N-cyclopropyl-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 95628255
N-(1-aminopropan-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylacetamide
CID 119584702
N,N-bis(furan-2-ylmethyl)-2-(prop-2-ynylamino)acetamide
CID 78915168
tert-butyl N-(furan-2-ylmethyl)-N-prop-2-ynylcarbamate
CID 10966474
N-(furan-2-ylmethyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 2969137
3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125153586
N-(furan-2-ylmethyl)-1,1-dioxo-N-prop-2-ynylthiolane-3-carboxamide
CID 47468524
N-(1-aminopropan-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylacetamide;hydrochloride
CID 119584701

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(furan-2-ylmethyl)-N-prop-2-ynylacetamide?
The IUPAC name of 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(furan-2-ylmethyl)-N-prop-2-ynylacetamide (CID 95628259) is 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(furan-2-ylmethyl)-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(furan-2-ylmethyl)-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(furan-2-ylmethyl)-N-prop-2-ynylacetamide is C#CCN(Cc1ccco1)C(=O)C[C@H]1OCCc2ccccc21.
What is the InChIKey of 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(furan-2-ylmethyl)-N-prop-2-ynylacetamide?
The InChIKey is PATJSDPBTDNURA-GOSISDBHSA-N. The full InChI is InChI=1S/C19H19NO3/c1-2-10-20(14-16-7-5-11-22-16)19(21)13-18-17-8-4-3-6-15(17)9-12-23-18/h1,3-8,11,18H,9-10,12-14H2/t18-/m1/s1.
What are the key properties of 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(furan-2-ylmethyl)-N-prop-2-ynylacetamide?
2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(furan-2-ylmethyl)-N-prop-2-ynylacetamide has a molecular weight of 309.37 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(furan-2-ylmethyl)-N-prop-2-ynylacetamide is sourced from PubChem (CID 95628259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).