2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(2-methoxyethyl)prop-2-enamide

C17H18N2O4 — CID 4861893

IUPAC2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCNC(=O)C(C#N)=CC1=Cc2cccc(OC)c2OC1
InChIInChI=1S/C17H18N2O4/c1-21-7-6-19-17(20)14(10-18)9-12-8-13-4-3-5-15(22-2)16(13)23-11-12/h3-5,8-9H,6-7,11H2,1-2H3,(H,19,20)
InChIKeyMCGNBMFNITXHCT-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.68
Rot. Bonds6

About 2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(2-methoxyethyl)prop-2-enamide

2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(2-methoxyethyl)prop-2-enamide (PubChem CID 4861893) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(2-methoxyethyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(2-methoxyethyl)prop-2-enamide
PubChem CID4861893
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCNC(=O)C(C#N)=CC1=Cc2cccc(OC)c2OC1
InChIInChI=1S/C17H18N2O4/c1-21-7-6-19-17(20)14(10-18)9-12-8-13-4-3-5-15(22-2)16(13)23-11-12/h3-5,8-9H,6-7,11H2,1-2H3,(H,19,20)
InChIKeyMCGNBMFNITXHCT-UHFFFAOYSA-N
XLogP1.68
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-cyano-3-(8-methoxy-2H-chromen-3-yl)prop-2-enoate
CID 4861892
2-cyano-3-(8-methoxy-2H-chromen-3-yl)prop-2-enamide
CID 4711139
2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 4861887
(E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]-N-(2-methoxyethyl)prop-2-enamide
CID 2423595
(E)-2-cyano-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 2343298
3-(2H-chromen-3-yl)-2-cyano-N-ethylprop-2-enamide
CID 962460
(E)-2-cyano-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19174354
(Z)-2-cyano-3-(3-ethoxy-2-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 2438606
(E)-2-cyano-N-(2-methoxyethyl)-3-(2-propan-2-yloxyphenyl)prop-2-enamide
CID 2423454
3-(2-bromophenyl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 3437484
(E)-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]-N-(2-methoxyethyl)prop-2-enamide
CID 39974147
2-cyano-3-(4-methoxy-2,5-dimethylphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 3731538

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(2-methoxyethyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(2-methoxyethyl)prop-2-enamide (CID 4861893) is 2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(2-methoxyethyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(2-methoxyethyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(2-methoxyethyl)prop-2-enamide is COCCNC(=O)C(C#N)=CC1=Cc2cccc(OC)c2OC1.
What is the InChIKey of 2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(2-methoxyethyl)prop-2-enamide?
The InChIKey is MCGNBMFNITXHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-21-7-6-19-17(20)14(10-18)9-12-8-13-4-3-5-15(22-2)16(13)23-11-12/h3-5,8-9H,6-7,11H2,1-2H3,(H,19,20).
What are the key properties of 2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(2-methoxyethyl)prop-2-enamide?
2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(2-methoxyethyl)prop-2-enamide has a molecular weight of 314.34 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(2-methoxyethyl)prop-2-enamide is sourced from PubChem (CID 4861893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).