N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-3-chloroprop-2-enamide;prop-2-enamide

C22H17BrClN5O2 — CID 173209901

IUPACN-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-3-chloroprop-2-enamide;prop-2-enamide
SMILESC=CC(N)=O.N#Cc1cnc2ccc(NC(=O)C=CCl)cc2c1Nc1cccc(Br)c1
InChIInChI=1S/C19H12BrClN4O.C3H5NO/c20-13-2-1-3-14(8-13)25-19-12(10-22)11-23-17-5-4-15(9-16(17)19)24-18(26)6-7-21;1-2-3(4)5/h1-9,11H,(H,23,25)(H,24,26);2H,1H2,(H2,4,5)
InChIKeyOTDOEXSZINKWJG-UHFFFAOYSA-N
MW498.77 g/mol
LogP4.96
Rot. Bonds5

About N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-3-chloroprop-2-enamide;prop-2-enamide

N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-3-chloroprop-2-enamide;prop-2-enamide (PubChem CID 173209901) has the molecular formula C22H17BrClN5O2 and a molecular weight of 498.77 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-3-chloroprop-2-enamide;prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-3-chloroprop-2-enamide;prop-2-enamide
PubChem CID173209901
Molecular FormulaC22H17BrClN5O2
Molecular Weight498.77 g/mol
Exact Mass497.03
IUPAC NameN-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-3-chloroprop-2-enamide;prop-2-enamide
SMILESC=CC(N)=O.N#Cc1cnc2ccc(NC(=O)C=CCl)cc2c1Nc1cccc(Br)c1
InChIInChI=1S/C19H12BrClN4O.C3H5NO/c20-13-2-1-3-14(8-13)25-19-12(10-22)11-23-17-5-4-15(9-16(17)19)24-18(26)6-7-21;1-2-3(4)5/h1-9,11H,(H,23,25)(H,24,26);2H,1H2,(H2,4,5)
InChIKeyOTDOEXSZINKWJG-UHFFFAOYSA-N
XLogP4.96
TPSA120.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.77
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]propanamide
CID 22466666
ethyl 2-[[4-[[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 54365575
N-[3-cyano-4-[3-(dimethylamino)anilino]quinolin-6-yl]prop-2-enamide
CID 22466730
N-[3-[[6-(carbamoylamino)-3-cyanoquinolin-4-yl]amino]phenyl]acetamide
CID 155817353
N-[4-(3-bromo-4-fluoroanilino)-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 54147240
N-[3-cyano-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinolin-6-yl]prop-2-enamide
CID 69052789
(E)-N-[4-(3-bromoanilino)-3-cyano-8-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 11102890
N-[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(diethylamino)but-2-enamide
CID 54274159
(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide
CID 5329078
N-[8-(2-aminopropan-2-yl)-4-(3-bromoanilino)-3-cyanoquinolin-6-yl]acetamide
CID 70147654
ethyl 2-[[(E)-4-[[4-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 22270208
(E)-N-[4-(3-bromoanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide
CID 11649536

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-3-chloroprop-2-enamide;prop-2-enamide?
The IUPAC name of N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-3-chloroprop-2-enamide;prop-2-enamide (CID 173209901) is N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-3-chloroprop-2-enamide;prop-2-enamide.
What is the SMILES notation for N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-3-chloroprop-2-enamide;prop-2-enamide?
The canonical SMILES for N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-3-chloroprop-2-enamide;prop-2-enamide is C=CC(N)=O.N#Cc1cnc2ccc(NC(=O)C=CCl)cc2c1Nc1cccc(Br)c1.
What is the InChIKey of N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-3-chloroprop-2-enamide;prop-2-enamide?
The InChIKey is OTDOEXSZINKWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrClN4O.C3H5NO/c20-13-2-1-3-14(8-13)25-19-12(10-22)11-23-17-5-4-15(9-16(17)19)24-18(26)6-7-21;1-2-3(4)5/h1-9,11H,(H,23,25)(H,24,26);2H,1H2,(H2,4,5).
What are the key properties of N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-3-chloroprop-2-enamide;prop-2-enamide?
N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-3-chloroprop-2-enamide;prop-2-enamide has a molecular weight of 498.77 g/mol, XLogP of 4.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-3-chloroprop-2-enamide;prop-2-enamide is sourced from PubChem (CID 173209901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).