N-(2-bromophenyl)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enamide

C18H16BrN3O2 — CID 5155842

IUPACN-(2-bromophenyl)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enamide
SMILESN#CC(=Cc1ccc(N2CCCC2)o1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C18H16BrN3O2/c19-15-5-1-2-6-16(15)21-18(23)13(12-20)11-14-7-8-17(24-14)22-9-3-4-10-22/h1-2,5-8,11H,3-4,9-10H2,(H,21,23)
InChIKeyUKWIBPYCXZZHDU-UHFFFAOYSA-N
MW386.25 g/mol
LogP4.19
Rot. Bonds4

About N-(2-bromophenyl)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enamide

N-(2-bromophenyl)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enamide (PubChem CID 5155842) has the molecular formula C18H16BrN3O2 and a molecular weight of 386.25 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enamide
PubChem CID5155842
Molecular FormulaC18H16BrN3O2
Molecular Weight386.25 g/mol
Exact Mass385.04
IUPAC NameN-(2-bromophenyl)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enamide
SMILESN#CC(=Cc1ccc(N2CCCC2)o1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C18H16BrN3O2/c19-15-5-1-2-6-16(15)21-18(23)13(12-20)11-14-7-8-17(24-14)22-9-3-4-10-22/h1-2,5-8,11H,3-4,9-10H2,(H,21,23)
InChIKeyUKWIBPYCXZZHDU-UHFFFAOYSA-N
XLogP4.19
TPSA69.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 54.19
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

(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
(Z)-2-cyano-N-(4-methylphenyl)-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enamide
CID 21212312
(E)-3-[5-(azepan-1-yl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 39427451
(Z)-2-cyano-N-(2-methoxyphenyl)-3-(5-morpholin-4-ylfuran-2-yl)prop-2-enamide
CID 19131342
methyl (E)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enoate
CID 12603300
(Z)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enamide
CID 11947600
(Z)-N-(4-chloro-2-methylphenyl)-2-cyano-3-(5-morpholin-4-ylfuran-2-yl)prop-2-enamide
CID 20834902
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
(E)-2-cyano-N-cyclopropyl-3-(5-morpholin-4-ylfuran-2-yl)prop-2-enamide
CID 56950928
(E)-3-(5-bromofuran-2-yl)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 1355894
N-(2-bromophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 3965385

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enamide?
The IUPAC name of N-(2-bromophenyl)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enamide (CID 5155842) is N-(2-bromophenyl)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for N-(2-bromophenyl)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enamide?
The canonical SMILES for N-(2-bromophenyl)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enamide is N#CC(=Cc1ccc(N2CCCC2)o1)C(=O)Nc1ccccc1Br.
What is the InChIKey of N-(2-bromophenyl)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enamide?
The InChIKey is UKWIBPYCXZZHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2/c19-15-5-1-2-6-16(15)21-18(23)13(12-20)11-14-7-8-17(24-14)22-9-3-4-10-22/h1-2,5-8,11H,3-4,9-10H2,(H,21,23).
What are the key properties of N-(2-bromophenyl)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enamide?
N-(2-bromophenyl)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enamide has a molecular weight of 386.25 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 5155842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).