methyl 4-[[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]methyl]benzoate

C21H32N4O4 — CID 18280729

IUPACmethyl 4-[[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CN2CCN(CC(=O)NC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H32N4O4/c1-21(2,3)23-19(27)15-25-11-9-24(10-12-25)14-18(26)22-13-16-5-7-17(8-6-16)20(28)29-4/h5-8H,9-15H2,1-4H3,(H,22,26)(H,23,27)
InChIKeyWPHFDSDQSHWRHM-UHFFFAOYSA-N
MW404.51 g/mol
LogP0.62
Rot. Bonds7

About methyl 4-[[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]methyl]benzoate

methyl 4-[[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]methyl]benzoate (PubChem CID 18280729) has the molecular formula C21H32N4O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is methyl 4-[[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]methyl]benzoate
PubChem CID18280729
Molecular FormulaC21H32N4O4
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC Namemethyl 4-[[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CN2CCN(CC(=O)NC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H32N4O4/c1-21(2,3)23-19(27)15-25-11-9-24(10-12-25)14-18(26)22-13-16-5-7-17(8-6-16)20(28)29-4/h5-8H,9-15H2,1-4H3,(H,22,26)(H,23,27)
InChIKeyWPHFDSDQSHWRHM-UHFFFAOYSA-N
XLogP0.62
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetyl]amino]methyl]benzoate
CID 9300602
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CID 9213736
methyl 4-[[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]methyl]benzoate
CID 46516315
methyl 4-[[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]methyl]benzoate
CID 18106696
2-(4-acetylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 8904372
methyl 1-[2-(tert-butylamino)-2-oxoethyl]-6-oxopyridine-3-carboxylate
CID 24609543
2-(4-acetylpiperazin-1-yl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 32808855
N-[(4-methoxyphenyl)methyl]-2-(4-phenacylpiperazin-1-yl)acetamide;hydrochloride
CID 141035311
2-(azepan-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 108997193
N-[(4-chlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 8896530
1-O-methyl 4-O-[2-[(4-methylphenyl)methylamino]-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7296519
methyl 3-[4-[2-(benzylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]benzoate
CID 3853869

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]methyl]benzoate (CID 18280729) is methyl 4-[[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)CN2CCN(CC(=O)NC(C)(C)C)CC2)cc1.
What is the InChIKey of methyl 4-[[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]methyl]benzoate?
The InChIKey is WPHFDSDQSHWRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4/c1-21(2,3)23-19(27)15-25-11-9-24(10-12-25)14-18(26)22-13-16-5-7-17(8-6-16)20(28)29-4/h5-8H,9-15H2,1-4H3,(H,22,26)(H,23,27).
What are the key properties of methyl 4-[[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]methyl]benzoate?
methyl 4-[[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]methyl]benzoate has a molecular weight of 404.51 g/mol, XLogP of 0.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]methyl]benzoate is sourced from PubChem (CID 18280729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).