1-[4-[2-(4,5-dichloro-2-hydroxy-N-methylanilino)acetyl]piperazin-1-yl]prop-2-en-1-one

C16H19Cl2N3O3 — CID 170069828

IUPAC1-[4-[2-(4,5-dichloro-2-hydroxy-N-methylanilino)acetyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)CN(C)c2cc(Cl)c(Cl)cc2O)CC1
InChIInChI=1S/C16H19Cl2N3O3/c1-3-15(23)20-4-6-21(7-5-20)16(24)10-19(2)13-8-11(17)12(18)9-14(13)22/h3,8-9,22H,1,4-7,10H2,2H3
InChIKeyBEQJLWPXOXCXAW-UHFFFAOYSA-N
MW372.25 g/mol
LogP1.99
Rot. Bonds4

About 1-[4-[2-(4,5-dichloro-2-hydroxy-N-methylanilino)acetyl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-(4,5-dichloro-2-hydroxy-N-methylanilino)acetyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 170069828) has the molecular formula C16H19Cl2N3O3 and a molecular weight of 372.25 g/mol. Its IUPAC name is 1-[4-[2-(4,5-dichloro-2-hydroxy-N-methylanilino)acetyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[2-(4,5-dichloro-2-hydroxy-N-methylanilino)acetyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID170069828
Molecular FormulaC16H19Cl2N3O3
Molecular Weight372.25 g/mol
Exact Mass371.08
IUPAC Name1-[4-[2-(4,5-dichloro-2-hydroxy-N-methylanilino)acetyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)CN(C)c2cc(Cl)c(Cl)cc2O)CC1
InChIInChI=1S/C16H19Cl2N3O3/c1-3-15(23)20-4-6-21(7-5-20)16(24)10-19(2)13-8-11(17)12(18)9-14(13)22/h3,8-9,22H,1,4-7,10H2,2H3
InChIKeyBEQJLWPXOXCXAW-UHFFFAOYSA-N
XLogP1.99
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-methylprop-2-enamide
CID 166406805
2-(2-amino-4-chloro-N-methylanilino)-1-pyrrolidin-1-ylethanone
CID 61438204
1-[3-[4-[2-(4-chloro-2-hydroxy-5-methylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279885
1-(4,5-dichloro-2-hydroxyanilino)-3-(1-prop-2-enoylpiperidin-4-yl)propan-2-one
CID 147159563
2-[2-(aminomethyl)-3-chloro-N-methylanilino]-1-pyrrolidin-1-ylethanone
CID 61441999
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-(N-methylanilino)ethanone
CID 55823668
2-[(2-amino-4-chlorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 62102227
2-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 114321058
N,N-dimethyl-4-prop-2-enoylpiperazine-1-carboxamide
CID 60949594
3-methyl-4-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]benzamide
CID 61018701
N-(2-oxo-2-piperidin-1-ylethyl)-N-(2,4,5-trichlorophenyl)methanesulfonamide
CID 1260940
N-(2,5-dichlorophenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]acetamide
CID 113179693

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4,5-dichloro-2-hydroxy-N-methylanilino)acetyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[2-(4,5-dichloro-2-hydroxy-N-methylanilino)acetyl]piperazin-1-yl]prop-2-en-1-one (CID 170069828) is 1-[4-[2-(4,5-dichloro-2-hydroxy-N-methylanilino)acetyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[2-(4,5-dichloro-2-hydroxy-N-methylanilino)acetyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[2-(4,5-dichloro-2-hydroxy-N-methylanilino)acetyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(=O)CN(C)c2cc(Cl)c(Cl)cc2O)CC1.
What is the InChIKey of 1-[4-[2-(4,5-dichloro-2-hydroxy-N-methylanilino)acetyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is BEQJLWPXOXCXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N3O3/c1-3-15(23)20-4-6-21(7-5-20)16(24)10-19(2)13-8-11(17)12(18)9-14(13)22/h3,8-9,22H,1,4-7,10H2,2H3.
What are the key properties of 1-[4-[2-(4,5-dichloro-2-hydroxy-N-methylanilino)acetyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[2-(4,5-dichloro-2-hydroxy-N-methylanilino)acetyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 372.25 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4,5-dichloro-2-hydroxy-N-methylanilino)acetyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170069828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).