2-[5-chloro-2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-formylanilino]acetic acid

C22H24Cl2N4O5 — CID 143413541

IUPAC2-[5-chloro-2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-formylanilino]acetic acid
SMILESCOc1cc(N2CCN(C(=O)CNc3ccc(Cl)cc3N(C=O)CC(=O)O)CC2)ccc1Cl
InChIInChI=1S/C22H24Cl2N4O5/c1-33-20-11-16(3-4-17(20)24)26-6-8-27(9-7-26)21(30)12-25-18-5-2-15(23)10-19(18)28(14-29)13-22(31)32/h2-5,10-11,14,25H,6-9,12-13H2,1H3,(H,31,32)
InChIKeyXKIFVWTVTJNHJO-UHFFFAOYSA-N
MW495.36 g/mol
LogP2.81
Rot. Bonds9

About 2-[5-chloro-2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-formylanilino]acetic acid

2-[5-chloro-2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-formylanilino]acetic acid (PubChem CID 143413541) has the molecular formula C22H24Cl2N4O5 and a molecular weight of 495.36 g/mol. Its IUPAC name is 2-[5-chloro-2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-formylanilino]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-formylanilino]acetic acid
PubChem CID143413541
Molecular FormulaC22H24Cl2N4O5
Molecular Weight495.36 g/mol
Exact Mass494.11
IUPAC Name2-[5-chloro-2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-formylanilino]acetic acid
SMILESCOc1cc(N2CCN(C(=O)CNc3ccc(Cl)cc3N(C=O)CC(=O)O)CC2)ccc1Cl
InChIInChI=1S/C22H24Cl2N4O5/c1-33-20-11-16(3-4-17(20)24)26-6-8-27(9-7-26)21(30)12-25-18-5-2-15(23)10-19(18)28(14-29)13-22(31)32/h2-5,10-11,14,25H,6-9,12-13H2,1H3,(H,31,32)
InChIKeyXKIFVWTVTJNHJO-UHFFFAOYSA-N
XLogP2.81
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.36
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-formyl-5-methylanilino]acetic acid
CID 143413504
2-amino-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 143061887
2-(2,5-dichloroanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 109002270
2-(4-chloro-2-fluoroanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 2486451
N'-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2,2,2-trifluoroethanimidamide
CID 143061825
N-[4-chloro-3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]phenyl]acetamide
CID 56514662
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2,4-difluoroanilino)ethanone
CID 109004385
(2E)-2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-ethylhydrazinylidene]pentanehydrazide;ethane
CID 143061667
2-(4-chloro-2-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004042
2-chloro-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
CID 4740944
2-(4-chloro-3-methoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 107621589
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[[(Z)-(1-chloro-4,4,4-trifluorobutan-2-ylidene)amino]-ethylamino]ethanone
CID 143061332

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-formylanilino]acetic acid?
The IUPAC name of 2-[5-chloro-2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-formylanilino]acetic acid (CID 143413541) is 2-[5-chloro-2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-formylanilino]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-formylanilino]acetic acid?
The canonical SMILES for 2-[5-chloro-2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-formylanilino]acetic acid is COc1cc(N2CCN(C(=O)CNc3ccc(Cl)cc3N(C=O)CC(=O)O)CC2)ccc1Cl.
What is the InChIKey of 2-[5-chloro-2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-formylanilino]acetic acid?
The InChIKey is XKIFVWTVTJNHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O5/c1-33-20-11-16(3-4-17(20)24)26-6-8-27(9-7-26)21(30)12-25-18-5-2-15(23)10-19(18)28(14-29)13-22(31)32/h2-5,10-11,14,25H,6-9,12-13H2,1H3,(H,31,32).
What are the key properties of 2-[5-chloro-2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-formylanilino]acetic acid?
2-[5-chloro-2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-formylanilino]acetic acid has a molecular weight of 495.36 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-formylanilino]acetic acid is sourced from PubChem (CID 143413541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).