[1-[3-(methylamino)phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-methylpropanoate

C18H27N3O3 — CID 170712384

IUPAC[1-[3-(methylamino)phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-methylpropanoate
SMILESCNc1cccc(C(OC(=O)C(C)C)C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C18H27N3O3/c1-13(2)18(23)24-16(14-6-5-7-15(12-14)19-3)17(22)21-10-8-20(4)9-11-21/h5-7,12-13,16,19H,8-11H2,1-4H3
InChIKeyVOTNQSNZORKNNB-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.74
Rot. Bonds5

About [1-[3-(methylamino)phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-methylpropanoate

[1-[3-(methylamino)phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-methylpropanoate (PubChem CID 170712384) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is [1-[3-(methylamino)phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-methylpropanoate.

Molecular Properties

Compound Name[1-[3-(methylamino)phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-methylpropanoate
PubChem CID170712384
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name[1-[3-(methylamino)phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-methylpropanoate
SMILESCNc1cccc(C(OC(=O)C(C)C)C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C18H27N3O3/c1-13(2)18(23)24-16(14-6-5-7-15(12-14)19-3)17(22)21-10-8-20(4)9-11-21/h5-7,12-13,16,19H,8-11H2,1-4H3
InChIKeyVOTNQSNZORKNNB-UHFFFAOYSA-N
XLogP1.74
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methylpiperazin-1-yl)-2-oxo-1-[4-(propan-2-ylamino)phenyl]ethyl] 2-methylpropanoate
CID 170712433
3-methyl-1-(4-methylpiperazin-1-yl)-2-phenylbutan-1-one
CID 3151806
N-[3-[1-[(1-methylpiperidin-4-yl)amino]ethyl]phenyl]acetamide
CID 43206478
1-(4-methylpiperazin-1-yl)-2-pyridin-3-ylpropan-1-one
CID 18715054
2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one
CID 3485569
[[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
N-methyl-3-[methylamino-(1-methylpyrrolidin-3-yl)methyl]aniline
CID 116951993
1-[4-(methylamino)piperidin-1-yl]-2-phenyl-2-(3-propan-2-ylphenoxy)ethanone
CID 119560633
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] acetate
CID 901702
[4-[1-formyloxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]carbamothioic S-acid
CID 144981796
2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 81354994

Frequently Asked Questions

What is the IUPAC name of [1-[3-(methylamino)phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-methylpropanoate?
The IUPAC name of [1-[3-(methylamino)phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-methylpropanoate (CID 170712384) is [1-[3-(methylamino)phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-methylpropanoate.
What is the SMILES notation for [1-[3-(methylamino)phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-methylpropanoate?
The canonical SMILES for [1-[3-(methylamino)phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-methylpropanoate is CNc1cccc(C(OC(=O)C(C)C)C(=O)N2CCN(C)CC2)c1.
What is the InChIKey of [1-[3-(methylamino)phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-methylpropanoate?
The InChIKey is VOTNQSNZORKNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-13(2)18(23)24-16(14-6-5-7-15(12-14)19-3)17(22)21-10-8-20(4)9-11-21/h5-7,12-13,16,19H,8-11H2,1-4H3.
What are the key properties of [1-[3-(methylamino)phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-methylpropanoate?
[1-[3-(methylamino)phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-methylpropanoate has a molecular weight of 333.43 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(methylamino)phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-methylpropanoate is sourced from PubChem (CID 170712384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).