[2-(4-methylpiperazin-1-yl)-2-oxo-1-[4-(propan-2-ylamino)phenyl]ethyl] 2-methylpropanoate

C20H31N3O3 — CID 170712433

IUPAC[2-(4-methylpiperazin-1-yl)-2-oxo-1-[4-(propan-2-ylamino)phenyl]ethyl] 2-methylpropanoate
SMILESCC(C)Nc1ccc(C(OC(=O)C(C)C)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C20H31N3O3/c1-14(2)20(25)26-18(19(24)23-12-10-22(5)11-13-23)16-6-8-17(9-7-16)21-15(3)4/h6-9,14-15,18,21H,10-13H2,1-5H3
InChIKeyAFANASOUHMXEGW-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.52
Rot. Bonds6

About [2-(4-methylpiperazin-1-yl)-2-oxo-1-[4-(propan-2-ylamino)phenyl]ethyl] 2-methylpropanoate

[2-(4-methylpiperazin-1-yl)-2-oxo-1-[4-(propan-2-ylamino)phenyl]ethyl] 2-methylpropanoate (PubChem CID 170712433) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is [2-(4-methylpiperazin-1-yl)-2-oxo-1-[4-(propan-2-ylamino)phenyl]ethyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-(4-methylpiperazin-1-yl)-2-oxo-1-[4-(propan-2-ylamino)phenyl]ethyl] 2-methylpropanoate
PubChem CID170712433
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name[2-(4-methylpiperazin-1-yl)-2-oxo-1-[4-(propan-2-ylamino)phenyl]ethyl] 2-methylpropanoate
SMILESCC(C)Nc1ccc(C(OC(=O)C(C)C)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C20H31N3O3/c1-14(2)20(25)26-18(19(24)23-12-10-22(5)11-13-23)16-6-8-17(9-7-16)21-15(3)4/h6-9,14-15,18,21H,10-13H2,1-5H3
InChIKeyAFANASOUHMXEGW-UHFFFAOYSA-N
XLogP2.52
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-methylpiperazin-1-yl)-2-oxo-1-[4-(propan-2-ylamino)phenyl]ethyl] 2-methylpropanoate with MolForge

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Related Compounds

[1-[3-(methylamino)phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-methylpropanoate
CID 170712384
[4-[1-formyloxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]carbamothioic S-acid
CID 144981796
(2S)-2-amino-N-[4-[1-methoxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-5-(methylamino)pentanamide
CID 118612323
2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one
CID 3485569
[4-formamido-3,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohexan-2-yl] 2-methylpropanoate
CID 123741657
N-[3-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 155024601
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] acetate
CID 901702
[[3-(4-methylpiperazin-1-yl)oxiran-2-yl]-phenylmethyl] 2-methylpropanoate
CID 170712309
[[3-(4-methylpiperazin-1-yl)oxiran-2-yl]-phenylmethyl] 2-methylpropanoate;N-methylpropan-2-amine;molecular hydrogen
CID 170712308
4-methyl-N-[1-(4-propan-2-ylphenoxy)ethyl]piperazine-1-carboxamide
CID 108880576
N-[4-[[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]amino]phenyl]-2-methylpropanamide
CID 55540658
1-(4-methylpiperazin-1-yl)-2-(4-propan-2-ylphenyl)ethane-1,2-dione
CID 94283329

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperazin-1-yl)-2-oxo-1-[4-(propan-2-ylamino)phenyl]ethyl] 2-methylpropanoate?
The IUPAC name of [2-(4-methylpiperazin-1-yl)-2-oxo-1-[4-(propan-2-ylamino)phenyl]ethyl] 2-methylpropanoate (CID 170712433) is [2-(4-methylpiperazin-1-yl)-2-oxo-1-[4-(propan-2-ylamino)phenyl]ethyl] 2-methylpropanoate.
What is the SMILES notation for [2-(4-methylpiperazin-1-yl)-2-oxo-1-[4-(propan-2-ylamino)phenyl]ethyl] 2-methylpropanoate?
The canonical SMILES for [2-(4-methylpiperazin-1-yl)-2-oxo-1-[4-(propan-2-ylamino)phenyl]ethyl] 2-methylpropanoate is CC(C)Nc1ccc(C(OC(=O)C(C)C)C(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of [2-(4-methylpiperazin-1-yl)-2-oxo-1-[4-(propan-2-ylamino)phenyl]ethyl] 2-methylpropanoate?
The InChIKey is AFANASOUHMXEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-14(2)20(25)26-18(19(24)23-12-10-22(5)11-13-23)16-6-8-17(9-7-16)21-15(3)4/h6-9,14-15,18,21H,10-13H2,1-5H3.
What are the key properties of [2-(4-methylpiperazin-1-yl)-2-oxo-1-[4-(propan-2-ylamino)phenyl]ethyl] 2-methylpropanoate?
[2-(4-methylpiperazin-1-yl)-2-oxo-1-[4-(propan-2-ylamino)phenyl]ethyl] 2-methylpropanoate has a molecular weight of 361.49 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperazin-1-yl)-2-oxo-1-[4-(propan-2-ylamino)phenyl]ethyl] 2-methylpropanoate is sourced from PubChem (CID 170712433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).