3,4-dichloro-N-[6-[(6-chloro-3-pyridinyl)amino]-5-methyl-6-oxohex-1-en-2-yl]benzamide

C19H18Cl3N3O2 — CID 166896707

IUPAC3,4-dichloro-N-[6-[(6-chloro-3-pyridinyl)amino]-5-methyl-6-oxohex-1-en-2-yl]benzamide
SMILESC=C(CCC(C)C(=O)Nc1ccc(Cl)nc1)NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H18Cl3N3O2/c1-11(18(26)25-14-6-8-17(22)23-10-14)3-4-12(2)24-19(27)13-5-7-15(20)16(21)9-13/h5-11H,2-4H2,1H3,(H,24,27)(H,25,26)
InChIKeyYXYPGABQBMZDFO-UHFFFAOYSA-N
MW426.73 g/mol
LogP5.34
Rot. Bonds7

About 3,4-dichloro-N-[6-[(6-chloro-3-pyridinyl)amino]-5-methyl-6-oxohex-1-en-2-yl]benzamide

3,4-dichloro-N-[6-[(6-chloro-3-pyridinyl)amino]-5-methyl-6-oxohex-1-en-2-yl]benzamide (PubChem CID 166896707) has the molecular formula C19H18Cl3N3O2 and a molecular weight of 426.73 g/mol. Its IUPAC name is 3,4-dichloro-N-[6-[(6-chloro-3-pyridinyl)amino]-5-methyl-6-oxohex-1-en-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[6-[(6-chloro-3-pyridinyl)amino]-5-methyl-6-oxohex-1-en-2-yl]benzamide
PubChem CID166896707
Molecular FormulaC19H18Cl3N3O2
Molecular Weight426.73 g/mol
Exact Mass425.05
IUPAC Name3,4-dichloro-N-[6-[(6-chloro-3-pyridinyl)amino]-5-methyl-6-oxohex-1-en-2-yl]benzamide
SMILESC=C(CCC(C)C(=O)Nc1ccc(Cl)nc1)NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H18Cl3N3O2/c1-11(18(26)25-14-6-8-17(22)23-10-14)3-4-12(2)24-19(27)13-5-7-15(20)16(21)9-13/h5-11H,2-4H2,1H3,(H,24,27)(H,25,26)
InChIKeyYXYPGABQBMZDFO-UHFFFAOYSA-N
XLogP5.34
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(6-chloro-3-pyridinyl)-2-methyl-3-(methylamino)propanamide
CID 81489773
3-bromo-4-chloro-N-(6-chloro-3-pyridinyl)benzamide
CID 113329917
N-[6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]indolizine-2-carboxamide
CID 166896803
3,4-dichloro-N-[(3R)-3-methyl-4-oxo-4-[4-(trifluoromethyl)anilino]but-1-en-2-yl]benzamide
CID 166896953
N-(6-chloro-3-pyridinyl)-4-(3-methylbutoxy)benzamide
CID 54787994
N-(6-chloro-3-pyridinyl)-4-(2-methylpropoxy)benzamide
CID 54787953
N-(6-chloro-3-pyridinyl)-4-(3-hydroxybutanoylamino)benzamide
CID 110178942
N-(6-chloro-3-pyridinyl)-4-fluoro-3-methylbenzamide
CID 78929782
N-(3,4-dichlorophenyl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119670901
6-chloro-N-(4-chloro-3-methylphenyl)pyridine-3-carboxamide
CID 91312921
methyl 4-[(6-chloro-3-pyridinyl)carbamothioylcarbamoyl]benzoate
CID 54788163
(2S)-2-amino-N-(6-chloro-3-pyridinyl)-4-methylsulfanylbutanamide
CID 81425127

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[6-[(6-chloro-3-pyridinyl)amino]-5-methyl-6-oxohex-1-en-2-yl]benzamide?
The IUPAC name of 3,4-dichloro-N-[6-[(6-chloro-3-pyridinyl)amino]-5-methyl-6-oxohex-1-en-2-yl]benzamide (CID 166896707) is 3,4-dichloro-N-[6-[(6-chloro-3-pyridinyl)amino]-5-methyl-6-oxohex-1-en-2-yl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[6-[(6-chloro-3-pyridinyl)amino]-5-methyl-6-oxohex-1-en-2-yl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[6-[(6-chloro-3-pyridinyl)amino]-5-methyl-6-oxohex-1-en-2-yl]benzamide is C=C(CCC(C)C(=O)Nc1ccc(Cl)nc1)NC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[6-[(6-chloro-3-pyridinyl)amino]-5-methyl-6-oxohex-1-en-2-yl]benzamide?
The InChIKey is YXYPGABQBMZDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3N3O2/c1-11(18(26)25-14-6-8-17(22)23-10-14)3-4-12(2)24-19(27)13-5-7-15(20)16(21)9-13/h5-11H,2-4H2,1H3,(H,24,27)(H,25,26).
What are the key properties of 3,4-dichloro-N-[6-[(6-chloro-3-pyridinyl)amino]-5-methyl-6-oxohex-1-en-2-yl]benzamide?
3,4-dichloro-N-[6-[(6-chloro-3-pyridinyl)amino]-5-methyl-6-oxohex-1-en-2-yl]benzamide has a molecular weight of 426.73 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[6-[(6-chloro-3-pyridinyl)amino]-5-methyl-6-oxohex-1-en-2-yl]benzamide is sourced from PubChem (CID 166896707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).