methyl 2-(4-chlorophenyl)-2-[4-[2-(furan-2-carbonylamino)-3-methylbutanoyl]piperazin-1-yl]acetate

C23H28ClN3O5 — CID 43063811

IUPACmethyl 2-(4-chlorophenyl)-2-[4-[2-(furan-2-carbonylamino)-3-methylbutanoyl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)C(NC(=O)c2ccco2)C(C)C)CC1
InChIInChI=1S/C23H28ClN3O5/c1-15(2)19(25-21(28)18-5-4-14-32-18)22(29)27-12-10-26(11-13-27)20(23(30)31-3)16-6-8-17(24)9-7-16/h4-9,14-15,19-20H,10-13H2,1-3H3,(H,25,28)
InChIKeyPQCVVOBXLHBDKB-UHFFFAOYSA-N
MW461.95 g/mol
LogP2.75
Rot. Bonds7

About methyl 2-(4-chlorophenyl)-2-[4-[2-(furan-2-carbonylamino)-3-methylbutanoyl]piperazin-1-yl]acetate

methyl 2-(4-chlorophenyl)-2-[4-[2-(furan-2-carbonylamino)-3-methylbutanoyl]piperazin-1-yl]acetate (PubChem CID 43063811) has the molecular formula C23H28ClN3O5 and a molecular weight of 461.95 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-2-[4-[2-(furan-2-carbonylamino)-3-methylbutanoyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-2-[4-[2-(furan-2-carbonylamino)-3-methylbutanoyl]piperazin-1-yl]acetate
PubChem CID43063811
Molecular FormulaC23H28ClN3O5
Molecular Weight461.95 g/mol
Exact Mass461.17
IUPAC Namemethyl 2-(4-chlorophenyl)-2-[4-[2-(furan-2-carbonylamino)-3-methylbutanoyl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)C(NC(=O)c2ccco2)C(C)C)CC1
InChIInChI=1S/C23H28ClN3O5/c1-15(2)19(25-21(28)18-5-4-14-32-18)22(29)27-12-10-26(11-13-27)20(23(30)31-3)16-6-8-17(24)9-7-16/h4-9,14-15,19-20H,10-13H2,1-3H3,(H,25,28)
InChIKeyPQCVVOBXLHBDKB-UHFFFAOYSA-N
XLogP2.75
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(4-chlorophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetate
CID 43063623
methyl 2-(4-chlorophenyl)-2-[4-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperazin-1-yl]acetate
CID 43063832
N-[(2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 24536788
N-[(2R)-1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 42562193
methyl (2S)-2-[4-[(2S)-2-acetamido-3-methylbutanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 37140293
N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]furan-2-carboxamide;hydrochloride
CID 119546608
N-[3-methyl-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]furan-2-carboxamide
CID 43042153
N-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 120814575
N-[2-[[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoyl]phenyl]furan-2-carboxamide
CID 7612713
N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 120804331
N-[1-(methoxyamino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 51279310
[2-(4-chloroanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575614

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-2-[4-[2-(furan-2-carbonylamino)-3-methylbutanoyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-(4-chlorophenyl)-2-[4-[2-(furan-2-carbonylamino)-3-methylbutanoyl]piperazin-1-yl]acetate (CID 43063811) is methyl 2-(4-chlorophenyl)-2-[4-[2-(furan-2-carbonylamino)-3-methylbutanoyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-2-[4-[2-(furan-2-carbonylamino)-3-methylbutanoyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-2-[4-[2-(furan-2-carbonylamino)-3-methylbutanoyl]piperazin-1-yl]acetate is COC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)C(NC(=O)c2ccco2)C(C)C)CC1.
What is the InChIKey of methyl 2-(4-chlorophenyl)-2-[4-[2-(furan-2-carbonylamino)-3-methylbutanoyl]piperazin-1-yl]acetate?
The InChIKey is PQCVVOBXLHBDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O5/c1-15(2)19(25-21(28)18-5-4-14-32-18)22(29)27-12-10-26(11-13-27)20(23(30)31-3)16-6-8-17(24)9-7-16/h4-9,14-15,19-20H,10-13H2,1-3H3,(H,25,28).
What are the key properties of methyl 2-(4-chlorophenyl)-2-[4-[2-(furan-2-carbonylamino)-3-methylbutanoyl]piperazin-1-yl]acetate?
methyl 2-(4-chlorophenyl)-2-[4-[2-(furan-2-carbonylamino)-3-methylbutanoyl]piperazin-1-yl]acetate has a molecular weight of 461.95 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-2-[4-[2-(furan-2-carbonylamino)-3-methylbutanoyl]piperazin-1-yl]acetate is sourced from PubChem (CID 43063811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).