1-[1-[2-[4-chloro-5-(4-chlorophenyl)-2-methoxyanilino]acetyl]piperidin-4-yl]prop-2-en-1-one

C23H24Cl2N2O3 — CID 134599273

IUPAC1-[1-[2-[4-chloro-5-(4-chlorophenyl)-2-methoxyanilino]acetyl]piperidin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)C1CCN(C(=O)CNc2cc(-c3ccc(Cl)cc3)c(Cl)cc2OC)CC1
InChIInChI=1S/C23H24Cl2N2O3/c1-3-21(28)16-8-10-27(11-9-16)23(29)14-26-20-12-18(19(25)13-22(20)30-2)15-4-6-17(24)7-5-15/h3-7,12-13,16,26H,1,8-11,14H2,2H3
InChIKeyWDYYHASVHJERCU-UHFFFAOYSA-N
MW447.36 g/mol
LogP5.07
Rot. Bonds7

About 1-[1-[2-[4-chloro-5-(4-chlorophenyl)-2-methoxyanilino]acetyl]piperidin-4-yl]prop-2-en-1-one

1-[1-[2-[4-chloro-5-(4-chlorophenyl)-2-methoxyanilino]acetyl]piperidin-4-yl]prop-2-en-1-one (PubChem CID 134599273) has the molecular formula C23H24Cl2N2O3 and a molecular weight of 447.36 g/mol. Its IUPAC name is 1-[1-[2-[4-chloro-5-(4-chlorophenyl)-2-methoxyanilino]acetyl]piperidin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[1-[2-[4-chloro-5-(4-chlorophenyl)-2-methoxyanilino]acetyl]piperidin-4-yl]prop-2-en-1-one
PubChem CID134599273
Molecular FormulaC23H24Cl2N2O3
Molecular Weight447.36 g/mol
Exact Mass446.12
IUPAC Name1-[1-[2-[4-chloro-5-(4-chlorophenyl)-2-methoxyanilino]acetyl]piperidin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)C1CCN(C(=O)CNc2cc(-c3ccc(Cl)cc3)c(Cl)cc2OC)CC1
InChIInChI=1S/C23H24Cl2N2O3/c1-3-21(28)16-8-10-27(11-9-16)23(29)14-26-20-12-18(19(25)13-22(20)30-2)15-4-6-17(24)7-5-15/h3-7,12-13,16,26H,1,8-11,14H2,2H3
InChIKeyWDYYHASVHJERCU-UHFFFAOYSA-N
XLogP5.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.36
LogP ≤ 55.07
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

1-[4-[2-[4-chloro-5-(2,5-dichlorophenyl)-2-methoxyanilino]acetyl]piperazin-1-yl]-4-(dimethylamino)butan-1-one
CID 134605304
3-[4-chloro-5-(4-chlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one
CID 161316625
N-[[1-[2-(4-chloro-5-iodo-2-methoxyanilino)acetyl]piperidin-4-yl]methyl]prop-2-enamide
CID 176855027
1-[4-[2-(4,5-dichloro-2-methoxyanilino)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one
CID 71819730
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2-methoxyanilino)ethanone;dihydrochloride
CID 120813930
N-[1-[2-(4-chloro-2-hydroxy-5-phenylanilino)acetyl]piperidin-4-yl]ethenesulfonamide
CID 123884094
1-[2-(2,4-dichloroanilino)acetyl]piperidine-4-carboxylic acid
CID 103232277
4-[2-(5-chloro-2-methoxyanilino)acetyl]piperazin-2-one
CID 32895414
1-[3-[4-[2-[4-chloro-2-methoxy-5-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279951
N-[1-[2-(4-chloro-5-methoxy-2-methylanilino)acetyl]piperidin-4-yl]ethenesulfonamide
CID 123618131
2-(4-chloro-3-methoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 107621589
2-(3-chloro-4-methoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28570686

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[4-chloro-5-(4-chlorophenyl)-2-methoxyanilino]acetyl]piperidin-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[1-[2-[4-chloro-5-(4-chlorophenyl)-2-methoxyanilino]acetyl]piperidin-4-yl]prop-2-en-1-one (CID 134599273) is 1-[1-[2-[4-chloro-5-(4-chlorophenyl)-2-methoxyanilino]acetyl]piperidin-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[1-[2-[4-chloro-5-(4-chlorophenyl)-2-methoxyanilino]acetyl]piperidin-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[1-[2-[4-chloro-5-(4-chlorophenyl)-2-methoxyanilino]acetyl]piperidin-4-yl]prop-2-en-1-one is C=CC(=O)C1CCN(C(=O)CNc2cc(-c3ccc(Cl)cc3)c(Cl)cc2OC)CC1.
What is the InChIKey of 1-[1-[2-[4-chloro-5-(4-chlorophenyl)-2-methoxyanilino]acetyl]piperidin-4-yl]prop-2-en-1-one?
The InChIKey is WDYYHASVHJERCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N2O3/c1-3-21(28)16-8-10-27(11-9-16)23(29)14-26-20-12-18(19(25)13-22(20)30-2)15-4-6-17(24)7-5-15/h3-7,12-13,16,26H,1,8-11,14H2,2H3.
What are the key properties of 1-[1-[2-[4-chloro-5-(4-chlorophenyl)-2-methoxyanilino]acetyl]piperidin-4-yl]prop-2-en-1-one?
1-[1-[2-[4-chloro-5-(4-chlorophenyl)-2-methoxyanilino]acetyl]piperidin-4-yl]prop-2-en-1-one has a molecular weight of 447.36 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[4-chloro-5-(4-chlorophenyl)-2-methoxyanilino]acetyl]piperidin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 134599273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).