ethyl 6-[4-[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]pyridine-3-carboxylate

C21H24ClN5O5 — CID 55578882

IUPACethyl 6-[4-[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(C(C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)CC2)nc1
InChIInChI=1S/C21H24ClN5O5/c1-3-32-21(29)15-4-7-19(23-13-15)26-10-8-25(9-11-26)14(2)20(28)24-18-12-16(27(30)31)5-6-17(18)22/h4-7,12-14H,3,8-11H2,1-2H3,(H,24,28)
InChIKeyCBRNXEFBILEKEW-UHFFFAOYSA-N
MW461.91 g/mol
LogP2.97
Rot. Bonds7

About ethyl 6-[4-[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]pyridine-3-carboxylate

ethyl 6-[4-[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 55578882) has the molecular formula C21H24ClN5O5 and a molecular weight of 461.91 g/mol. Its IUPAC name is ethyl 6-[4-[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID55578882
Molecular FormulaC21H24ClN5O5
Molecular Weight461.91 g/mol
Exact Mass461.15
IUPAC Nameethyl 6-[4-[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(C(C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)CC2)nc1
InChIInChI=1S/C21H24ClN5O5/c1-3-32-21(29)15-4-7-19(23-13-15)26-10-8-25(9-11-26)14(2)20(28)24-18-12-16(27(30)31)5-6-17(18)22/h4-7,12-14H,3,8-11H2,1-2H3,(H,24,28)
InChIKeyCBRNXEFBILEKEW-UHFFFAOYSA-N
XLogP2.97
TPSA117.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 6-[4-[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
2-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-chloro-5-nitrophenyl)propanamide
CID 120775302
ethyl N-(2-chloro-5-nitrophenyl)carbamate
CID 766427
(2S)-N-(2-chloro-5-nitrophenyl)-2-[4-(methanesulfonamido)piperidin-1-yl]propanamide
CID 41331845
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381
ethyl 6-[4-[2-(2-methylbutanoylamino)acetyl]piperazin-1-yl]pyridine-3-carboxylate
CID 55940492
(2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propanamide
CID 2120035
ethyl 6-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carboxylate
CID 133418211
ethyl 6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133359447
(2S)-2-[4-[(2S)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 97221207
(2R)-2-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 97221210
ethyl 6-[4-(2-chloro-4-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133360399

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]pyridine-3-carboxylate (CID 55578882) is ethyl 6-[4-[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCN(C(C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)CC2)nc1.
What is the InChIKey of ethyl 6-[4-[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is CBRNXEFBILEKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O5/c1-3-32-21(29)15-4-7-19(23-13-15)26-10-8-25(9-11-26)14(2)20(28)24-18-12-16(27(30)31)5-6-17(18)22/h4-7,12-14H,3,8-11H2,1-2H3,(H,24,28).
What are the key properties of ethyl 6-[4-[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 461.91 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 55578882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).