ethyl 6-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]pyridine-3-carboxylate

C22H25N5O3 — CID 33378820

IUPACethyl 6-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(CCC(=O)Nc3ccc(C#N)cc3)CC2)nc1
InChIInChI=1S/C22H25N5O3/c1-2-30-22(29)18-5-8-20(24-16-18)27-13-11-26(12-14-27)10-9-21(28)25-19-6-3-17(15-23)4-7-19/h3-8,16H,2,9-14H2,1H3,(H,25,28)
InChIKeyDZLWDFPAQGWWNE-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.28
Rot. Bonds7

About ethyl 6-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]pyridine-3-carboxylate

ethyl 6-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 33378820) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl 6-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID33378820
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Nameethyl 6-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(CCC(=O)Nc3ccc(C#N)cc3)CC2)nc1
InChIInChI=1S/C22H25N5O3/c1-2-30-22(29)18-5-8-20(24-16-18)27-13-11-26(12-14-27)10-9-21(28)25-19-6-3-17(15-23)4-7-19/h3-8,16H,2,9-14H2,1H3,(H,25,28)
InChIKeyDZLWDFPAQGWWNE-UHFFFAOYSA-N
XLogP2.28
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 6-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 38775271
ethyl 4-[3-(4-cyanoanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 33406443
ethyl 6-[4-[3-(3-chloroanilino)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 56526176
ethyl 2-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]acetate
CID 22599623
ethyl 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]benzoate
CID 109030572
ethyl 4-[3-(4-methylpiperazin-1-yl)propanoylamino]benzoate
CID 109017437
2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 133272011
3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-methylpropanamide
CID 153358176
ethyl 6-[4-[3-[(3-carbamoylthiophen-2-yl)amino]-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 56526090
ethyl 4-[3-(4-ethoxycarbonylanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 109029191
N-(4-cyanophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 33473460
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]pyridine-3-carboxylate (CID 33378820) is ethyl 6-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCN(CCC(=O)Nc3ccc(C#N)cc3)CC2)nc1.
What is the InChIKey of ethyl 6-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is DZLWDFPAQGWWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-2-30-22(29)18-5-8-20(24-16-18)27-13-11-26(12-14-27)10-9-21(28)25-19-6-3-17(15-23)4-7-19/h3-8,16H,2,9-14H2,1H3,(H,25,28).
What are the key properties of ethyl 6-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 33378820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).