N-[3-cyano-4-[3-(dimethylamino)anilino]quinolin-6-yl]prop-2-enamide

C21H19N5O — CID 22466730

IUPACN-[3-cyano-4-[3-(dimethylamino)anilino]quinolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(N(C)C)c3)c2c1
InChIInChI=1S/C21H19N5O/c1-4-20(27)24-16-8-9-19-18(11-16)21(14(12-22)13-23-19)25-15-6-5-7-17(10-15)26(2)3/h4-11,13H,1H2,2-3H3,(H,23,25)(H,24,27)
InChIKeyQSMHWFXKNHCJSQ-UHFFFAOYSA-N
MW357.42 g/mol
LogP4.04
Rot. Bonds5

About N-[3-cyano-4-[3-(dimethylamino)anilino]quinolin-6-yl]prop-2-enamide

N-[3-cyano-4-[3-(dimethylamino)anilino]quinolin-6-yl]prop-2-enamide (PubChem CID 22466730) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is N-[3-cyano-4-[3-(dimethylamino)anilino]quinolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-cyano-4-[3-(dimethylamino)anilino]quinolin-6-yl]prop-2-enamide
PubChem CID22466730
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC NameN-[3-cyano-4-[3-(dimethylamino)anilino]quinolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(N(C)C)c3)c2c1
InChIInChI=1S/C21H19N5O/c1-4-20(27)24-16-8-9-19-18(11-16)21(14(12-22)13-23-19)25-15-6-5-7-17(10-15)26(2)3/h4-11,13H,1H2,2-3H3,(H,23,25)(H,24,27)
InChIKeyQSMHWFXKNHCJSQ-UHFFFAOYSA-N
XLogP4.04
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 54.04
H-Bond Donors ≤ 52
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]-3-chloroprop-2-enamide;prop-2-enamide
CID 173209901
N-[3-[[6-(carbamoylamino)-3-cyanoquinolin-4-yl]amino]phenyl]acetamide
CID 155817353
N-[3-cyano-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinolin-6-yl]prop-2-enamide
CID 69052789
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-[4-(3-bromo-4-fluoroanilino)-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 54147240
6-methoxy-4-(3-methoxyanilino)quinoline-3-carbonitrile
CID 50768424
N-[3-[[5-cyano-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-prop-2-enoylamino]phenyl]prop-2-enamide
CID 59174623
(Z)-but-2-enedioic acid;(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 162313922
6-fluoro-4-(3-methoxyanilino)quinoline-3-carbonitrile
CID 50768577
4-(3-bromoanilino)-6-[4-(dimethylamino)pyridin-1-ium-1-yl]-1,7-naphthyridine-3-carbonitrile
CID 18548984
N-[3-cyano-4-(3-fluoroanilino)-7-methylquinolin-6-yl]acetamide
CID 149098326

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-[3-(dimethylamino)anilino]quinolin-6-yl]prop-2-enamide?
The IUPAC name of N-[3-cyano-4-[3-(dimethylamino)anilino]quinolin-6-yl]prop-2-enamide (CID 22466730) is N-[3-cyano-4-[3-(dimethylamino)anilino]quinolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[3-cyano-4-[3-(dimethylamino)anilino]quinolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[3-cyano-4-[3-(dimethylamino)anilino]quinolin-6-yl]prop-2-enamide is C=CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(N(C)C)c3)c2c1.
What is the InChIKey of N-[3-cyano-4-[3-(dimethylamino)anilino]quinolin-6-yl]prop-2-enamide?
The InChIKey is QSMHWFXKNHCJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c1-4-20(27)24-16-8-9-19-18(11-16)21(14(12-22)13-23-19)25-15-6-5-7-17(10-15)26(2)3/h4-11,13H,1H2,2-3H3,(H,23,25)(H,24,27).
What are the key properties of N-[3-cyano-4-[3-(dimethylamino)anilino]quinolin-6-yl]prop-2-enamide?
N-[3-cyano-4-[3-(dimethylamino)anilino]quinolin-6-yl]prop-2-enamide has a molecular weight of 357.42 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-[3-(dimethylamino)anilino]quinolin-6-yl]prop-2-enamide is sourced from PubChem (CID 22466730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).