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

C23H27ClN4O5 — CID 143413504

IUPAC2-[2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-formyl-5-methylanilino]acetic acid
SMILESCOc1cc(N2CCN(C(=O)CNc3ccc(C)cc3N(C=O)CC(=O)O)CC2)ccc1Cl
InChIInChI=1S/C23H27ClN4O5/c1-16-3-6-19(20(11-16)28(15-29)14-23(31)32)25-13-22(30)27-9-7-26(8-10-27)17-4-5-18(24)21(12-17)33-2/h3-6,11-12,15,25H,7-10,13-14H2,1-2H3,(H,31,32)
InChIKeyZSGDTDDEWRAKSF-UHFFFAOYSA-N
MW474.95 g/mol
LogP2.47
Rot. Bonds9

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

2-[2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-formyl-5-methylanilino]acetic acid (PubChem CID 143413504) has the molecular formula C23H27ClN4O5 and a molecular weight of 474.95 g/mol. Its IUPAC name is 2-[2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-formyl-5-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-formyl-5-methylanilino]acetic acid
PubChem CID143413504
Molecular FormulaC23H27ClN4O5
Molecular Weight474.95 g/mol
Exact Mass474.17
IUPAC Name2-[2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-formyl-5-methylanilino]acetic acid
SMILESCOc1cc(N2CCN(C(=O)CNc3ccc(C)cc3N(C=O)CC(=O)O)CC2)ccc1Cl
InChIInChI=1S/C23H27ClN4O5/c1-16-3-6-19(20(11-16)28(15-29)14-23(31)32)25-13-22(30)27-9-7-26(8-10-27)17-4-5-18(24)21(12-17)33-2/h3-6,11-12,15,25H,7-10,13-14H2,1-2H3,(H,31,32)
InChIKeyZSGDTDDEWRAKSF-UHFFFAOYSA-N
XLogP2.47
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 52.47
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-[5-chloro-2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-formylanilino]acetic acid
CID 143413541
2-amino-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 143061887
2-(2-fluoro-4-methylanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 37479293
N'-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2,2,2-trifluoroethanimidamide
CID 143061825
2-(2,5-dimethylanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 109004130
N-[4-chloro-3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]phenyl]acetamide
CID 56514662
(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
4-(3-chloro-4-methoxyphenyl)-N-(2,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111468

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-formyl-5-methylanilino]acetic acid?
The IUPAC name of 2-[2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-formyl-5-methylanilino]acetic acid (CID 143413504) is 2-[2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-formyl-5-methylanilino]acetic acid.
What is the SMILES notation for 2-[2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-formyl-5-methylanilino]acetic acid?
The canonical SMILES for 2-[2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-formyl-5-methylanilino]acetic acid is COc1cc(N2CCN(C(=O)CNc3ccc(C)cc3N(C=O)CC(=O)O)CC2)ccc1Cl.
What is the InChIKey of 2-[2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-formyl-5-methylanilino]acetic acid?
The InChIKey is ZSGDTDDEWRAKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O5/c1-16-3-6-19(20(11-16)28(15-29)14-23(31)32)25-13-22(30)27-9-7-26(8-10-27)17-4-5-18(24)21(12-17)33-2/h3-6,11-12,15,25H,7-10,13-14H2,1-2H3,(H,31,32).
What are the key properties of 2-[2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-formyl-5-methylanilino]acetic acid?
2-[2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-formyl-5-methylanilino]acetic acid has a molecular weight of 474.95 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-formyl-5-methylanilino]acetic acid is sourced from PubChem (CID 143413504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).