ethyl 6-[4-[2-(2-methylbutanoylamino)acetyl]piperazin-1-yl]pyridine-3-carboxylate

C19H28N4O4 — CID 55940492

IUPACethyl 6-[4-[2-(2-methylbutanoylamino)acetyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)CNC(=O)C(C)CC)CC2)nc1
InChIInChI=1S/C19H28N4O4/c1-4-14(3)18(25)21-13-17(24)23-10-8-22(9-11-23)16-7-6-15(12-20-16)19(26)27-5-2/h6-7,12,14H,4-5,8-11,13H2,1-3H3,(H,21,25)
InChIKeyRDRHQZUUFVTYJA-UHFFFAOYSA-N
MW376.46 g/mol
LogP1.07
Rot. Bonds7

About ethyl 6-[4-[2-(2-methylbutanoylamino)acetyl]piperazin-1-yl]pyridine-3-carboxylate

ethyl 6-[4-[2-(2-methylbutanoylamino)acetyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 55940492) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is ethyl 6-[4-[2-(2-methylbutanoylamino)acetyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[2-(2-methylbutanoylamino)acetyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID55940492
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Nameethyl 6-[4-[2-(2-methylbutanoylamino)acetyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)CNC(=O)C(C)CC)CC2)nc1
InChIInChI=1S/C19H28N4O4/c1-4-14(3)18(25)21-13-17(24)23-10-8-22(9-11-23)16-7-6-15(12-20-16)19(26)27-5-2/h6-7,12,14H,4-5,8-11,13H2,1-3H3,(H,21,25)
InChIKeyRDRHQZUUFVTYJA-UHFFFAOYSA-N
XLogP1.07
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
ethyl 6-[4-[2-(4-methylpyrazol-1-yl)acetyl]piperazin-1-yl]pyridine-3-carboxylate
CID 47078380
ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38783932
ethyl 6-[4-(4-carbamoylphenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133307554
ethyl 6-[4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38783852
ethyl 6-[4-[2-(pyridin-2-ylmethylsulfanyl)acetyl]piperazin-1-yl]pyridine-3-carboxylate
CID 55940489
ethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate
CID 36730820
ethyl 6-[4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
CID 47025638
ethyl 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 36553857
ethyl 6-[4-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38784073
ethyl 6-[4-[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]piperazin-1-yl]pyridine-3-carboxylate
CID 38784345
ethyl 6-[4-(2-phenoxy-2-phenylacetyl)piperazin-1-yl]pyridine-3-carboxylate
CID 55911339

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[2-(2-methylbutanoylamino)acetyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[2-(2-methylbutanoylamino)acetyl]piperazin-1-yl]pyridine-3-carboxylate (CID 55940492) is ethyl 6-[4-[2-(2-methylbutanoylamino)acetyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[2-(2-methylbutanoylamino)acetyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[2-(2-methylbutanoylamino)acetyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCN(C(=O)CNC(=O)C(C)CC)CC2)nc1.
What is the InChIKey of ethyl 6-[4-[2-(2-methylbutanoylamino)acetyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is RDRHQZUUFVTYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-4-14(3)18(25)21-13-17(24)23-10-8-22(9-11-23)16-7-6-15(12-20-16)19(26)27-5-2/h6-7,12,14H,4-5,8-11,13H2,1-3H3,(H,21,25).
What are the key properties of ethyl 6-[4-[2-(2-methylbutanoylamino)acetyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-[2-(2-methylbutanoylamino)acetyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 376.46 g/mol, XLogP of 1.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[2-(2-methylbutanoylamino)acetyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 55940492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).