1-(4,5-dichloro-2-hydroxyanilino)-3-(1-prop-2-enoylpiperidin-4-yl)propan-2-one

C17H20Cl2N2O3 — CID 147159563

IUPAC1-(4,5-dichloro-2-hydroxyanilino)-3-(1-prop-2-enoylpiperidin-4-yl)propan-2-one
SMILESC=CC(=O)N1CCC(CC(=O)CNc2cc(Cl)c(Cl)cc2O)CC1
InChIInChI=1S/C17H20Cl2N2O3/c1-2-17(24)21-5-3-11(4-6-21)7-12(22)10-20-15-8-13(18)14(19)9-16(15)23/h2,8-9,11,20,23H,1,3-7,10H2
InChIKeyBVOIDNONRMLRBK-UHFFFAOYSA-N
MW371.26 g/mol
LogP3.49
Rot. Bonds6

About 1-(4,5-dichloro-2-hydroxyanilino)-3-(1-prop-2-enoylpiperidin-4-yl)propan-2-one

1-(4,5-dichloro-2-hydroxyanilino)-3-(1-prop-2-enoylpiperidin-4-yl)propan-2-one (PubChem CID 147159563) has the molecular formula C17H20Cl2N2O3 and a molecular weight of 371.26 g/mol. Its IUPAC name is 1-(4,5-dichloro-2-hydroxyanilino)-3-(1-prop-2-enoylpiperidin-4-yl)propan-2-one.

Molecular Properties

Compound Name1-(4,5-dichloro-2-hydroxyanilino)-3-(1-prop-2-enoylpiperidin-4-yl)propan-2-one
PubChem CID147159563
Molecular FormulaC17H20Cl2N2O3
Molecular Weight371.26 g/mol
Exact Mass370.09
IUPAC Name1-(4,5-dichloro-2-hydroxyanilino)-3-(1-prop-2-enoylpiperidin-4-yl)propan-2-one
SMILESC=CC(=O)N1CCC(CC(=O)CNc2cc(Cl)c(Cl)cc2O)CC1
InChIInChI=1S/C17H20Cl2N2O3/c1-2-17(24)21-5-3-11(4-6-21)7-12(22)10-20-15-8-13(18)14(19)9-16(15)23/h2,8-9,11,20,23H,1,3-7,10H2
InChIKeyBVOIDNONRMLRBK-UHFFFAOYSA-N
XLogP3.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-[2-(4-chloro-2-hydroxy-5-methylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279885
N-[1-[2-(4-chloro-2-hydroxy-5-methylanilino)acetyl]piperidin-4-yl]prop-2-enamide;ethane
CID 142573040
1-[3-[4-[2-[4-chloro-2-hydroxy-5-(2,2,2-trifluoroethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 90460824
1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279165
1-[3-[4-[2-[4,5-dichloro-2-(2,2,2-trifluoroethylamino)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 135341122
1-[4-(azetidin-3-yl)piperazin-1-yl]-2-(4,5-dichloro-2-hydroxyanilino)ethanone;hydrochloride
CID 131734446
N-[1-[1-[2-(4-chloro-5-cyclopropyl-2-hydroxyanilino)acetyl]azetidin-3-yl]azetidin-3-yl]prop-2-enamide
CID 86278958
2-(4,5-dichloro-2-hydroxyanilino)-1-(9-prop-2-enyl-2,9-diazaspiro[4.5]decan-2-yl)ethanone
CID 134605405
1-[4-[2-(4,5-dichloro-2-hydroxy-N-methylanilino)acetyl]piperazin-1-yl]prop-2-en-1-one
CID 170069828
1-(4-acetylpiperazin-1-yl)-2-(4-chloro-2-hydroxy-5-methylanilino)ethanone
CID 134369108
(2S)-2-(4-chloro-5-ethyl-2-hydroxyanilino)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one
CID 86279230
1-[3-[4-[2-(2-hydroxy-5-methylsulfonylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279887

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dichloro-2-hydroxyanilino)-3-(1-prop-2-enoylpiperidin-4-yl)propan-2-one?
The IUPAC name of 1-(4,5-dichloro-2-hydroxyanilino)-3-(1-prop-2-enoylpiperidin-4-yl)propan-2-one (CID 147159563) is 1-(4,5-dichloro-2-hydroxyanilino)-3-(1-prop-2-enoylpiperidin-4-yl)propan-2-one.
What is the SMILES notation for 1-(4,5-dichloro-2-hydroxyanilino)-3-(1-prop-2-enoylpiperidin-4-yl)propan-2-one?
The canonical SMILES for 1-(4,5-dichloro-2-hydroxyanilino)-3-(1-prop-2-enoylpiperidin-4-yl)propan-2-one is C=CC(=O)N1CCC(CC(=O)CNc2cc(Cl)c(Cl)cc2O)CC1.
What is the InChIKey of 1-(4,5-dichloro-2-hydroxyanilino)-3-(1-prop-2-enoylpiperidin-4-yl)propan-2-one?
The InChIKey is BVOIDNONRMLRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N2O3/c1-2-17(24)21-5-3-11(4-6-21)7-12(22)10-20-15-8-13(18)14(19)9-16(15)23/h2,8-9,11,20,23H,1,3-7,10H2.
What are the key properties of 1-(4,5-dichloro-2-hydroxyanilino)-3-(1-prop-2-enoylpiperidin-4-yl)propan-2-one?
1-(4,5-dichloro-2-hydroxyanilino)-3-(1-prop-2-enoylpiperidin-4-yl)propan-2-one has a molecular weight of 371.26 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dichloro-2-hydroxyanilino)-3-(1-prop-2-enoylpiperidin-4-yl)propan-2-one is sourced from PubChem (CID 147159563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).