[4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methyl 2-aminoacetate

C22H28N4O3 — CID 58181358

IUPAC[4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methyl 2-aminoacetate
SMILESCC(=O)N1CCN(c2ccc(CCc3ccc(COC(=O)CN)cc3)nc2)CC1
InChIInChI=1S/C22H28N4O3/c1-17(27)25-10-12-26(13-11-25)21-9-8-20(24-15-21)7-6-18-2-4-19(5-3-18)16-29-22(28)14-23/h2-5,8-9,15H,6-7,10-14,16,23H2,1H3
InChIKeyNMMGFMJGKOJKIO-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.54
Rot. Bonds7

About [4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methyl 2-aminoacetate

[4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methyl 2-aminoacetate (PubChem CID 58181358) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is [4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methyl 2-aminoacetate.

Molecular Properties

Compound Name[4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methyl 2-aminoacetate
PubChem CID58181358
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name[4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methyl 2-aminoacetate
SMILESCC(=O)N1CCN(c2ccc(CCc3ccc(COC(=O)CN)cc3)nc2)CC1
InChIInChI=1S/C22H28N4O3/c1-17(27)25-10-12-26(13-11-25)21-9-8-20(24-15-21)7-6-18-2-4-19(5-3-18)16-29-22(28)14-23/h2-5,8-9,15H,6-7,10-14,16,23H2,1H3
InChIKeyNMMGFMJGKOJKIO-UHFFFAOYSA-N
XLogP1.54
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methyl 2-aminoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[6-[2-[4-(aminomethyl)phenyl]ethyl]-3-pyridinyl]piperazin-1-yl]ethanone
CID 58181336
[4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]-aminocarbamic acid
CID 141250268
tert-butyl 4-[6-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-pyridinyl]piperazine-1-carboxylate
CID 67029992
ethane;[4-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methanamine
CID 143901704
1-[4-[6-[2-[5-(3-hydroxypropyl)thiophen-3-yl]ethyl]-3-pyridinyl]piperazin-1-yl]ethanone
CID 58181239
1-[[3-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methyl]-1-aminourea;trihydrochloride
CID 67267228
1-[4-[6-(2,2-dimethylpropyl)-3-pyridinyl]piperazin-1-yl]ethanone
CID 135157721
2-[5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl]ethyl N-aminocarbamate
CID 67267295
[5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl] propanoate
CID 91363189
1-[4-[6-[2-[5-[amino(ethyl)amino]thiophen-2-yl]ethyl]-3-pyridinyl]piperazin-1-yl]ethanone
CID 174614522
1-[4-[4-[2-(4-methylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone
CID 59546040
5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carbohydrazide;tert-butyl formate
CID 174614422

Frequently Asked Questions

What is the IUPAC name of [4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methyl 2-aminoacetate?
The IUPAC name of [4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methyl 2-aminoacetate (CID 58181358) is [4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methyl 2-aminoacetate.
What is the SMILES notation for [4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methyl 2-aminoacetate?
The canonical SMILES for [4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methyl 2-aminoacetate is CC(=O)N1CCN(c2ccc(CCc3ccc(COC(=O)CN)cc3)nc2)CC1.
What is the InChIKey of [4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methyl 2-aminoacetate?
The InChIKey is NMMGFMJGKOJKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-17(27)25-10-12-26(13-11-25)21-9-8-20(24-15-21)7-6-18-2-4-19(5-3-18)16-29-22(28)14-23/h2-5,8-9,15H,6-7,10-14,16,23H2,1H3.
What are the key properties of [4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methyl 2-aminoacetate?
[4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methyl 2-aminoacetate has a molecular weight of 396.49 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methyl 2-aminoacetate is sourced from PubChem (CID 58181358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).