methyl 4-[3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-4-pyridinyl]piperazine-1-carboxylate

C23H30N4O4 — CID 124886454

IUPACmethyl 4-[3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-4-pyridinyl]piperazine-1-carboxylate
SMILESCC[C@@H](C)c1ccccc1OCC(=O)Nc1cnccc1N1CCN(C(=O)OC)CC1
InChIInChI=1S/C23H30N4O4/c1-4-17(2)18-7-5-6-8-21(18)31-16-22(28)25-19-15-24-10-9-20(19)26-11-13-27(14-12-26)23(29)30-3/h5-10,15,17H,4,11-14,16H2,1-3H3,(H,25,28)/t17-/m1/s1
InChIKeyOBCSEIBAHPQLJU-QGZVFWFLSA-N
MW426.52 g/mol
LogP3.50
Rot. Bonds7

About methyl 4-[3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-4-pyridinyl]piperazine-1-carboxylate

methyl 4-[3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-4-pyridinyl]piperazine-1-carboxylate (PubChem CID 124886454) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is methyl 4-[3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-4-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-4-pyridinyl]piperazine-1-carboxylate
PubChem CID124886454
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Namemethyl 4-[3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-4-pyridinyl]piperazine-1-carboxylate
SMILESCC[C@@H](C)c1ccccc1OCC(=O)Nc1cnccc1N1CCN(C(=O)OC)CC1
InChIInChI=1S/C23H30N4O4/c1-4-17(2)18-7-5-6-8-21(18)31-16-22(28)25-19-15-24-10-9-20(19)26-11-13-27(14-12-26)23(29)30-3/h5-10,15,17H,4,11-14,16H2,1-3H3,(H,25,28)/t17-/m1/s1
InChIKeyOBCSEIBAHPQLJU-QGZVFWFLSA-N
XLogP3.50
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-4-pyridinyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-[4-(2-butan-2-ylphenoxy)butanoylamino]pyridine-4-carboxylic acid
CID 155281674
N-[2-[(2S)-butan-2-yl]phenyl]-4-(3-methyl-4-pyridinyl)piperazine-1-carboxamide
CID 125164251
methyl 5-[[2-(2-butan-2-ylphenoxy)acetyl]amino]pyrazine-2-carboxylate
CID 136574604
3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid
CID 892447
2-[2-[(2S)-butan-2-yl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 25400217
2-(2-butan-2-ylphenoxy)-N-(3-propan-2-yloxyphenyl)acetamide
CID 17154653
2-[[2-(2-butan-2-ylphenoxy)acetyl]amino]-5-methylbenzoic acid
CID 2914637
2-[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-5-methylbenzoic acid
CID 839384
2-[2-[(2S)-butan-2-yl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 922510
2-(2-butan-2-ylphenoxy)-N-(3-morpholin-4-ylphenyl)acetamide
CID 55952307
2-(2-butan-2-ylphenoxy)-N-(4-fluorophenyl)acetamide
CID 2950014
2-[2-[(2S)-butan-2-yl]phenoxy]-N-(4-methylphenyl)acetamide
CID 833563

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-4-pyridinyl]piperazine-1-carboxylate (CID 124886454) is methyl 4-[3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-4-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-4-pyridinyl]piperazine-1-carboxylate is CC[C@@H](C)c1ccccc1OCC(=O)Nc1cnccc1N1CCN(C(=O)OC)CC1.
What is the InChIKey of methyl 4-[3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
The InChIKey is OBCSEIBAHPQLJU-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-4-17(2)18-7-5-6-8-21(18)31-16-22(28)25-19-15-24-10-9-20(19)26-11-13-27(14-12-26)23(29)30-3/h5-10,15,17H,4,11-14,16H2,1-3H3,(H,25,28)/t17-/m1/s1.
What are the key properties of methyl 4-[3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
methyl 4-[3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-4-pyridinyl]piperazine-1-carboxylate has a molecular weight of 426.52 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-4-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 124886454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).