2-cyano-N-(furan-2-ylmethyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide

C16H17N3O2 — CID 3138086

IUPAC2-cyano-N-(furan-2-ylmethyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide
SMILESCc1cc(C=C(C#N)C(=O)NCc2ccco2)c(C)n1C
InChIInChI=1S/C16H17N3O2/c1-11-7-13(12(2)19(11)3)8-14(9-17)16(20)18-10-15-5-4-6-21-15/h4-8H,10H2,1-3H3,(H,18,20)
InChIKeyYVKCPNWEWYVLHM-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.46
Rot. Bonds4

About 2-cyano-N-(furan-2-ylmethyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide

2-cyano-N-(furan-2-ylmethyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide (PubChem CID 3138086) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-cyano-N-(furan-2-ylmethyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(furan-2-ylmethyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide
PubChem CID3138086
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name2-cyano-N-(furan-2-ylmethyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide
SMILESCc1cc(C=C(C#N)C(=O)NCc2ccco2)c(C)n1C
InChIInChI=1S/C16H17N3O2/c1-11-7-13(12(2)19(11)3)8-14(9-17)16(20)18-10-15-5-4-6-21-15/h4-8H,10H2,1-3H3,(H,18,20)
InChIKeyYVKCPNWEWYVLHM-UHFFFAOYSA-N
XLogP2.46
TPSA70.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(furan-2-ylmethyl)prop-2-enamide
CID 4809586
2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3954868
methyl 3-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1141726
methyl 3-[3-[2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 3143922
(E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 2080601
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 1117832
(E)-2-cyano-N-(furan-2-ylmethyl)-3-(2-iodophenyl)prop-2-enamide
CID 2688552
2-cyano-3-(2,4-dichlorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 789481
2-cyano-3-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3976690
(E)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 7480967
(Z)-2-cyano-N-(furan-2-ylmethyl)-3-(3-methylanilino)prop-2-enamide
CID 108863363
2-cyano-N-(furan-2-ylmethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 2876439

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(furan-2-ylmethyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(furan-2-ylmethyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide (CID 3138086) is 2-cyano-N-(furan-2-ylmethyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(furan-2-ylmethyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(furan-2-ylmethyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide is Cc1cc(C=C(C#N)C(=O)NCc2ccco2)c(C)n1C.
What is the InChIKey of 2-cyano-N-(furan-2-ylmethyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide?
The InChIKey is YVKCPNWEWYVLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-11-7-13(12(2)19(11)3)8-14(9-17)16(20)18-10-15-5-4-6-21-15/h4-8H,10H2,1-3H3,(H,18,20).
What are the key properties of 2-cyano-N-(furan-2-ylmethyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide?
2-cyano-N-(furan-2-ylmethyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide has a molecular weight of 283.33 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(furan-2-ylmethyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide is sourced from PubChem (CID 3138086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).