(E)-3-(3,4-dichlorophenyl)-N-[2,2-dimethyl-3-[(4-oxo-1H-quinolin-2-yl)amino]propyl]prop-2-enamide

C23H23Cl2N3O2 — CID 44533536

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[2,2-dimethyl-3-[(4-oxo-1H-quinolin-2-yl)amino]propyl]prop-2-enamide
SMILESCC(C)(CNC(=O)/C=C/c1ccc(Cl)c(Cl)c1)CNc1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C23H23Cl2N3O2/c1-23(2,13-26-21-12-20(29)16-5-3-4-6-19(16)28-21)14-27-22(30)10-8-15-7-9-17(24)18(25)11-15/h3-12H,13-14H2,1-2H3,(H,27,30)(H2,26,28,29)/b10-8+
InChIKeyKOXWWMVHWVDRPV-CSKARUKUSA-N
MW444.36 g/mol
LogP5.10
Rot. Bonds7

About (E)-3-(3,4-dichlorophenyl)-N-[2,2-dimethyl-3-[(4-oxo-1H-quinolin-2-yl)amino]propyl]prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-[2,2-dimethyl-3-[(4-oxo-1H-quinolin-2-yl)amino]propyl]prop-2-enamide (PubChem CID 44533536) has the molecular formula C23H23Cl2N3O2 and a molecular weight of 444.36 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[2,2-dimethyl-3-[(4-oxo-1H-quinolin-2-yl)amino]propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[2,2-dimethyl-3-[(4-oxo-1H-quinolin-2-yl)amino]propyl]prop-2-enamide
PubChem CID44533536
Molecular FormulaC23H23Cl2N3O2
Molecular Weight444.36 g/mol
Exact Mass443.12
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[2,2-dimethyl-3-[(4-oxo-1H-quinolin-2-yl)amino]propyl]prop-2-enamide
SMILESCC(C)(CNC(=O)/C=C/c1ccc(Cl)c(Cl)c1)CNc1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C23H23Cl2N3O2/c1-23(2,13-26-21-12-20(29)16-5-3-4-6-19(16)28-21)14-27-22(30)10-8-15-7-9-17(24)18(25)11-15/h3-12H,13-14H2,1-2H3,(H,27,30)(H2,26,28,29)/b10-8+
InChIKeyKOXWWMVHWVDRPV-CSKARUKUSA-N
XLogP5.10
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.36
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(3,4-dichlorophenyl)-N-[2,2-dimethyl-3-[(4-oxo-1H-quinolin-2-yl)amino]propyl]prop-2-enamide with MolForge

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Related Compounds

2-(4-Chlorophenyl)-1,2-dihydro-4(3H)-quinazolinone
CID 2807156
2-(3-Chlorophenyl)-1,2-dihydro-4(3H)-quinazolinone
CID 3117363
2-({3-[(3,5-Dichlorobenzyl)amino]propyl}amino)quinolin-4(1h)-One
CID 18353708
2-[[2-(4-Chlorophenyl)-2-oxoethyl]amino]benzamide
CID 2796987
1-(4-Chloro-benzyl)-2,2-diisobutyl-2,3-dihydro-1H-quinazolin-4-one (2af)
CID 126962549
N-[3-(3-chlorophenyl)-1-methyl-4-oxoquinolin-2-yl]-2-methylpropanamide
CID 4975529
4-chloro-N-[2-(4-ethylpiperazine-1-carbonyl)phenyl]benzamide
CID 558758
4-[7-chloro-2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl]-N-[2-(1-cyclohexenyl)ethyl]butanamide
CID 9550820
N-[(2-Chlorophenyl)methyl]-5-{1-[(4-chlorophenyl)methyl]-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-YL}pentanamide
CID 15989347
2-(3-(3,4-dichlorobenzylamino)propylamino)quinolin-4(1H)-one
CID 9822999
2-{[(1R,2S)-2-(3,4-Dichlorobenzylamino)cyclopentylmethyl]amino}-1H-quinolin-4-one
CID 11182161
2-[3-[(2,3,5-trichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one
CID 18353655

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[2,2-dimethyl-3-[(4-oxo-1H-quinolin-2-yl)amino]propyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[2,2-dimethyl-3-[(4-oxo-1H-quinolin-2-yl)amino]propyl]prop-2-enamide (CID 44533536) is (E)-3-(3,4-dichlorophenyl)-N-[2,2-dimethyl-3-[(4-oxo-1H-quinolin-2-yl)amino]propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[2,2-dimethyl-3-[(4-oxo-1H-quinolin-2-yl)amino]propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[2,2-dimethyl-3-[(4-oxo-1H-quinolin-2-yl)amino]propyl]prop-2-enamide is CC(C)(CNC(=O)/C=C/c1ccc(Cl)c(Cl)c1)CNc1cc(=O)c2ccccc2[nH]1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[2,2-dimethyl-3-[(4-oxo-1H-quinolin-2-yl)amino]propyl]prop-2-enamide?
The InChIKey is KOXWWMVHWVDRPV-CSKARUKUSA-N. The full InChI is InChI=1S/C23H23Cl2N3O2/c1-23(2,13-26-21-12-20(29)16-5-3-4-6-19(16)28-21)14-27-22(30)10-8-15-7-9-17(24)18(25)11-15/h3-12H,13-14H2,1-2H3,(H,27,30)(H2,26,28,29)/b10-8+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[2,2-dimethyl-3-[(4-oxo-1H-quinolin-2-yl)amino]propyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[2,2-dimethyl-3-[(4-oxo-1H-quinolin-2-yl)amino]propyl]prop-2-enamide has a molecular weight of 444.36 g/mol, XLogP of 5.10, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[2,2-dimethyl-3-[(4-oxo-1H-quinolin-2-yl)amino]propyl]prop-2-enamide is sourced from PubChem (CID 44533536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).