(E)-3-[5-(azepan-1-yl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide

C21H23N3O2 — CID 39427451

IUPAC(E)-3-[5-(azepan-1-yl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2ccc(N3CCCCCC3)o2)cc1
InChIInChI=1S/C21H23N3O2/c1-16-6-8-18(9-7-16)23-21(25)17(15-22)14-19-10-11-20(26-19)24-12-4-2-3-5-13-24/h6-11,14H,2-5,12-13H2,1H3,(H,23,25)/b17-14+
InChIKeyZMIKVXXVFUJULH-SAPNQHFASA-N
MW349.43 g/mol
LogP4.51
Rot. Bonds4

About (E)-3-[5-(azepan-1-yl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide

(E)-3-[5-(azepan-1-yl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide (PubChem CID 39427451) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (E)-3-[5-(azepan-1-yl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(azepan-1-yl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
PubChem CID39427451
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(E)-3-[5-(azepan-1-yl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2ccc(N3CCCCCC3)o2)cc1
InChIInChI=1S/C21H23N3O2/c1-16-6-8-18(9-7-16)23-21(25)17(15-22)14-19-10-11-20(26-19)24-12-4-2-3-5-13-24/h6-11,14H,2-5,12-13H2,1H3,(H,23,25)/b17-14+
InChIKeyZMIKVXXVFUJULH-SAPNQHFASA-N
XLogP4.51
TPSA69.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_furan_B(2)', '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

(Z)-2-cyano-N-(4-methylphenyl)-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enamide
CID 21212312
(E)-2-cyano-N-phenyl-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enamide
CID 31979982
(E)-2-cyano-N-methyl-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enamide
CID 782493
N-(2-bromophenyl)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enamide
CID 5155842
methyl (E)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enoate
CID 12603300
(E)-2-cyano-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]-N-(4-methylphenyl)prop-2-enamide
CID 9247310
2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19131434
ethyl 2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19131433
(Z)-2-cyano-3-(5-methylfuran-2-yl)-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911856
(Z)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enamide
CID 11947600
(E)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(4-methylphenyl)prop-2-enamide
CID 18863293
(Z)-N-(4-chloro-2-methylphenyl)-2-cyano-3-(5-morpholin-4-ylfuran-2-yl)prop-2-enamide
CID 20834902

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(azepan-1-yl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[5-(azepan-1-yl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide (CID 39427451) is (E)-3-[5-(azepan-1-yl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(azepan-1-yl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-(azepan-1-yl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(N3CCCCCC3)o2)cc1.
What is the InChIKey of (E)-3-[5-(azepan-1-yl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?
The InChIKey is ZMIKVXXVFUJULH-SAPNQHFASA-N. The full InChI is InChI=1S/C21H23N3O2/c1-16-6-8-18(9-7-16)23-21(25)17(15-22)14-19-10-11-20(26-19)24-12-4-2-3-5-13-24/h6-11,14H,2-5,12-13H2,1H3,(H,23,25)/b17-14+.
What are the key properties of (E)-3-[5-(azepan-1-yl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?
(E)-3-[5-(azepan-1-yl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 349.43 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(azepan-1-yl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 39427451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).