N-[4-chloro-3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]phenyl]acetamide

C21H25ClN4O3 — CID 56514662

IUPACN-[4-chloro-3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]phenyl]acetamide
SMILESCOc1ccc(N2CCN(C(=O)CNc3cc(NC(C)=O)ccc3Cl)CC2)cc1
InChIInChI=1S/C21H25ClN4O3/c1-15(27)24-16-3-8-19(22)20(13-16)23-14-21(28)26-11-9-25(10-12-26)17-4-6-18(29-2)7-5-17/h3-8,13,23H,9-12,14H2,1-2H3,(H,24,27)
InChIKeyQPJQGAQZRDWCMK-UHFFFAOYSA-N
MW416.91 g/mol
LogP3.07
Rot. Bonds6

About N-[4-chloro-3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]phenyl]acetamide

N-[4-chloro-3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]phenyl]acetamide (PubChem CID 56514662) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is N-[4-chloro-3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]phenyl]acetamide
PubChem CID56514662
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC NameN-[4-chloro-3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]phenyl]acetamide
SMILESCOc1ccc(N2CCN(C(=O)CNc3cc(NC(C)=O)ccc3Cl)CC2)cc1
InChIInChI=1S/C21H25ClN4O3/c1-15(27)24-16-3-8-19(22)20(13-16)23-14-21(28)26-11-9-25(10-12-26)17-4-6-18(29-2)7-5-17/h3-8,13,23H,9-12,14H2,1-2H3,(H,24,27)
InChIKeyQPJQGAQZRDWCMK-UHFFFAOYSA-N
XLogP3.07
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-4-methylphenyl]benzamide
CID 52703669
dimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]benzene-1,3-dicarboxylate
CID 55437017
2-(2-fluoro-4-methylanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 37479293
2-(4-fluoro-2-methylanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 18096733
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone
CID 51183110
2-(2,5-dichloroanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 109002270
2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 43810420
2-(3,4-dichloroanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 109002268
N-(3-acetamidophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
CID 44902805
N-(3,5-dimethylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108952778
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylanilino)propan-1-one
CID 109033692

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]phenyl]acetamide?
The IUPAC name of N-[4-chloro-3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]phenyl]acetamide (CID 56514662) is N-[4-chloro-3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-chloro-3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-chloro-3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]phenyl]acetamide is COc1ccc(N2CCN(C(=O)CNc3cc(NC(C)=O)ccc3Cl)CC2)cc1.
What is the InChIKey of N-[4-chloro-3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]phenyl]acetamide?
The InChIKey is QPJQGAQZRDWCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-15(27)24-16-3-8-19(22)20(13-16)23-14-21(28)26-11-9-25(10-12-26)17-4-6-18(29-2)7-5-17/h3-8,13,23H,9-12,14H2,1-2H3,(H,24,27).
What are the key properties of N-[4-chloro-3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]phenyl]acetamide?
N-[4-chloro-3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]phenyl]acetamide has a molecular weight of 416.91 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]phenyl]acetamide is sourced from PubChem (CID 56514662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).