ethyl 4-[2-[(4-ethoxyquinoline-2-carbonyl)amino]acetyl]piperazine-1-carboxylate

C21H26N4O5 — CID 22184814

IUPACethyl 4-[2-[(4-ethoxyquinoline-2-carbonyl)amino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OCC)c3ccccc3n2)CC1
InChIInChI=1S/C21H26N4O5/c1-3-29-18-13-17(23-16-8-6-5-7-15(16)18)20(27)22-14-19(26)24-9-11-25(12-10-24)21(28)30-4-2/h5-8,13H,3-4,9-12,14H2,1-2H3,(H,22,27)
InChIKeyAIXKVYMCIOALBB-UHFFFAOYSA-N
MW414.46 g/mol
LogP1.66
Rot. Bonds6

About ethyl 4-[2-[(4-ethoxyquinoline-2-carbonyl)amino]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[(4-ethoxyquinoline-2-carbonyl)amino]acetyl]piperazine-1-carboxylate (PubChem CID 22184814) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is ethyl 4-[2-[(4-ethoxyquinoline-2-carbonyl)amino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(4-ethoxyquinoline-2-carbonyl)amino]acetyl]piperazine-1-carboxylate
PubChem CID22184814
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Nameethyl 4-[2-[(4-ethoxyquinoline-2-carbonyl)amino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OCC)c3ccccc3n2)CC1
InChIInChI=1S/C21H26N4O5/c1-3-29-18-13-17(23-16-8-6-5-7-15(16)18)20(27)22-14-19(26)24-9-11-25(12-10-24)21(28)30-4-2/h5-8,13H,3-4,9-12,14H2,1-2H3,(H,22,27)
InChIKeyAIXKVYMCIOALBB-UHFFFAOYSA-N
XLogP1.66
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Dibucaine
CID 3025
Dibucaine Hydrochloride
CID 521951
BX 667
CID 16681707
Piperazine, 4-benzoyl-1-[1,2-dioxo-2-(6-methoxy-2-quinolinyl)ethyl]-2-methyl-
CID 5280289
KF 17643
CID 132697
N-(((S)-Hydroxycarbamoyl)-{(R)-1-[4-(2-methyl-quinolin-4-ylmethoxy)-phenyl]-2-oxo-pyrrolidin-3-yl}-methyl)-benzamide
CID 9936625
2-Pentyloxy-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44339912
2-Butoxy-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44339913
2-Ethoxy-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44339934
2-Isopropoxy-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44363536
(3R,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidine-4-carboxamide
CID 44446357
(3S,4S)-N-hydroxy-3-(4-((2-methylquinolin-4-yl)methoxy)benzamido)piperidine-4-carboxamide
CID 44446358

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(4-ethoxyquinoline-2-carbonyl)amino]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(4-ethoxyquinoline-2-carbonyl)amino]acetyl]piperazine-1-carboxylate (CID 22184814) is ethyl 4-[2-[(4-ethoxyquinoline-2-carbonyl)amino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(4-ethoxyquinoline-2-carbonyl)amino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(4-ethoxyquinoline-2-carbonyl)amino]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OCC)c3ccccc3n2)CC1.
What is the InChIKey of ethyl 4-[2-[(4-ethoxyquinoline-2-carbonyl)amino]acetyl]piperazine-1-carboxylate?
The InChIKey is AIXKVYMCIOALBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-3-29-18-13-17(23-16-8-6-5-7-15(16)18)20(27)22-14-19(26)24-9-11-25(12-10-24)21(28)30-4-2/h5-8,13H,3-4,9-12,14H2,1-2H3,(H,22,27).
What are the key properties of ethyl 4-[2-[(4-ethoxyquinoline-2-carbonyl)amino]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[(4-ethoxyquinoline-2-carbonyl)amino]acetyl]piperazine-1-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(4-ethoxyquinoline-2-carbonyl)amino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 22184814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).