(2S)-2-cyano-3-(5-ethyl-4-methylfuran-2-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide

C19H20N2O4 — CID 98342594

IUPAC(2S)-2-cyano-3-(5-ethyl-4-methylfuran-2-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide
SMILESCCc1oc(C(=O)[C@H](C#N)C(=O)NCc2ccc(OC)cc2)cc1C
InChIInChI=1S/C19H20N2O4/c1-4-16-12(2)9-17(25-16)18(22)15(10-20)19(23)21-11-13-5-7-14(24-3)8-6-13/h5-9,15H,4,11H2,1-3H3,(H,21,23)/t15-/m0/s1
InChIKeyCJEKNHXWDGHOLF-HNNXBMFYSA-N
MW340.38 g/mol
LogP2.80
Rot. Bonds7

About (2S)-2-cyano-3-(5-ethyl-4-methylfuran-2-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide

(2S)-2-cyano-3-(5-ethyl-4-methylfuran-2-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide (PubChem CID 98342594) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is (2S)-2-cyano-3-(5-ethyl-4-methylfuran-2-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide.

Molecular Properties

Compound Name(2S)-2-cyano-3-(5-ethyl-4-methylfuran-2-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide
PubChem CID98342594
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name(2S)-2-cyano-3-(5-ethyl-4-methylfuran-2-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide
SMILESCCc1oc(C(=O)[C@H](C#N)C(=O)NCc2ccc(OC)cc2)cc1C
InChIInChI=1S/C19H20N2O4/c1-4-16-12(2)9-17(25-16)18(22)15(10-20)19(23)21-11-13-5-7-14(24-3)8-6-13/h5-9,15H,4,11H2,1-3H3,(H,21,23)/t15-/m0/s1
InChIKeyCJEKNHXWDGHOLF-HNNXBMFYSA-N
XLogP2.80
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxopropanamide
CID 51086366
2-ethyl-5-[(4-methoxyphenyl)methylcarbamoyl]furan-3-carboxylic acid
CID 120822184
(2S)-N-benzyl-2-cyano-3-(4-ethylphenyl)-3-oxopropanamide
CID 96570961
(2S)-2-hydroxy-N-[(4-methoxyphenyl)methyl]propanamide
CID 175748311
(2S)-2-amino-N-[(4-methoxyphenyl)methyl]propanamide
CID 22690461
(2S)-N-benzyl-2-cyano-3-(3,4-dimethoxyphenyl)-3-oxopropanamide
CID 98449932
2-cyano-3-[5-(methoxymethyl)furan-2-yl]-N-(4-methoxyphenyl)-3-oxopropanamide
CID 78895491
(2S)-N-[(4-methoxyphenyl)methyl]-2-naphthalen-2-yloxybutanamide
CID 94018484
2-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]butanamide
CID 53286217
3-cyano-2-[(2,2-diphenylacetyl)amino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 70279878
2-(4-chloro-3-methylphenoxy)-N-[(4-methoxyphenyl)methyl]butanamide
CID 53289156
2-ethyl-5-[(4-methoxyphenyl)methyl]-3-methylfuran
CID 25243035

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-3-(5-ethyl-4-methylfuran-2-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide?
The IUPAC name of (2S)-2-cyano-3-(5-ethyl-4-methylfuran-2-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide (CID 98342594) is (2S)-2-cyano-3-(5-ethyl-4-methylfuran-2-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide.
What is the SMILES notation for (2S)-2-cyano-3-(5-ethyl-4-methylfuran-2-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide?
The canonical SMILES for (2S)-2-cyano-3-(5-ethyl-4-methylfuran-2-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide is CCc1oc(C(=O)[C@H](C#N)C(=O)NCc2ccc(OC)cc2)cc1C.
What is the InChIKey of (2S)-2-cyano-3-(5-ethyl-4-methylfuran-2-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide?
The InChIKey is CJEKNHXWDGHOLF-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-4-16-12(2)9-17(25-16)18(22)15(10-20)19(23)21-11-13-5-7-14(24-3)8-6-13/h5-9,15H,4,11H2,1-3H3,(H,21,23)/t15-/m0/s1.
What are the key properties of (2S)-2-cyano-3-(5-ethyl-4-methylfuran-2-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide?
(2S)-2-cyano-3-(5-ethyl-4-methylfuran-2-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide has a molecular weight of 340.38 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-3-(5-ethyl-4-methylfuran-2-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide is sourced from PubChem (CID 98342594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).