2-(5-chloro-2-phenoxyanilino)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone

C22H24ClN3O3 — CID 55893105

IUPAC2-(5-chloro-2-phenoxyanilino)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
SMILESO=C(CNc1cc(Cl)ccc1Oc1ccccc1)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C22H24ClN3O3/c23-17-8-9-20(29-18-4-2-1-3-5-18)19(14-17)24-15-21(27)25-10-12-26(13-11-25)22(28)16-6-7-16/h1-5,8-9,14,16,24H,6-7,10-13,15H2
InChIKeyIRORHINKFLEQEA-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.62
Rot. Bonds6

About 2-(5-chloro-2-phenoxyanilino)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone

2-(5-chloro-2-phenoxyanilino)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone (PubChem CID 55893105) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 2-(5-chloro-2-phenoxyanilino)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-chloro-2-phenoxyanilino)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
PubChem CID55893105
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name2-(5-chloro-2-phenoxyanilino)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
SMILESO=C(CNc1cc(Cl)ccc1Oc1ccccc1)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C22H24ClN3O3/c23-17-8-9-20(29-18-4-2-1-3-5-18)19(14-17)24-15-21(27)25-10-12-26(13-11-25)22(28)16-6-7-16/h1-5,8-9,14,16,24H,6-7,10-13,15H2
InChIKeyIRORHINKFLEQEA-UHFFFAOYSA-N
XLogP3.62
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-acetylpiperidin-4-yl)-2-(5-chloro-2-phenoxyanilino)acetamide
CID 78823282
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3,5-dichloroanilino)ethanone
CID 55900630
N-[3-[[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]amino]-4-methoxyphenyl]acetamide
CID 55893747
2-(5-chloro-2-phenoxyanilino)-N-(methylcarbamoyl)acetamide
CID 26526675
1-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 2399286
N-(5-chloro-2-phenoxyphenyl)-2-(2-methylpiperidin-1-yl)acetamide
CID 16554809
1-[2-(2,4-dichloroanilino)acetyl]piperidine-4-carboxylic acid
CID 103232277
2-(2,5-dichloroanilino)-1-piperidin-1-ylethanone
CID 28568208
2-[4-chloro-2-[hydroxy(phenyl)methyl]anilino]-1-pyrrolidin-1-ylethanone
CID 122150652
1-[(5-chloro-2-phenoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 90459455
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(5-chloro-2-phenoxyphenyl)acetamide
CID 4798441
N-(5-chloro-2-phenoxyphenyl)-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43924914

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-phenoxyanilino)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(5-chloro-2-phenoxyanilino)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone (CID 55893105) is 2-(5-chloro-2-phenoxyanilino)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(5-chloro-2-phenoxyanilino)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(5-chloro-2-phenoxyanilino)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone is O=C(CNc1cc(Cl)ccc1Oc1ccccc1)N1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of 2-(5-chloro-2-phenoxyanilino)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone?
The InChIKey is IRORHINKFLEQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c23-17-8-9-20(29-18-4-2-1-3-5-18)19(14-17)24-15-21(27)25-10-12-26(13-11-25)22(28)16-6-7-16/h1-5,8-9,14,16,24H,6-7,10-13,15H2.
What are the key properties of 2-(5-chloro-2-phenoxyanilino)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone?
2-(5-chloro-2-phenoxyanilino)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone has a molecular weight of 413.91 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-phenoxyanilino)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55893105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).