ethyl 6-chloro-4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]quinoline-3-carboxylate

C21H28ClN3O3 — CID 3080176

IUPACethyl 6-chloro-4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]quinoline-3-carboxylate
SMILESCCCN(CCC)C(=O)C(C)Nc1c(C(=O)OCC)cnc2ccc(Cl)cc12
InChIInChI=1S/C21H28ClN3O3/c1-5-10-25(11-6-2)20(26)14(4)24-19-16-12-15(22)8-9-18(16)23-13-17(19)21(27)28-7-3/h8-9,12-14H,5-7,10-11H2,1-4H3,(H,23,24)
InChIKeyBXSAHRFOQMODHQ-UHFFFAOYSA-N
MW405.93 g/mol
LogP4.51
Rot. Bonds9

About ethyl 6-chloro-4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]quinoline-3-carboxylate

ethyl 6-chloro-4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]quinoline-3-carboxylate (PubChem CID 3080176) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is ethyl 6-chloro-4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]quinoline-3-carboxylate
PubChem CID3080176
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Nameethyl 6-chloro-4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]quinoline-3-carboxylate
SMILESCCCN(CCC)C(=O)C(C)Nc1c(C(=O)OCC)cnc2ccc(Cl)cc12
InChIInChI=1S/C21H28ClN3O3/c1-5-10-25(11-6-2)20(26)14(4)24-19-16-12-15(22)8-9-18(16)23-13-17(19)21(27)28-7-3/h8-9,12-14H,5-7,10-11H2,1-4H3,(H,23,24)
InChIKeyBXSAHRFOQMODHQ-UHFFFAOYSA-N
XLogP4.51
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]quinoline-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]quinoline-3-carboxylate (CID 3080176) is ethyl 6-chloro-4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]quinoline-3-carboxylate is CCCN(CCC)C(=O)C(C)Nc1c(C(=O)OCC)cnc2ccc(Cl)cc12.
What is the InChIKey of ethyl 6-chloro-4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]quinoline-3-carboxylate?
The InChIKey is BXSAHRFOQMODHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O3/c1-5-10-25(11-6-2)20(26)14(4)24-19-16-12-15(22)8-9-18(16)23-13-17(19)21(27)28-7-3/h8-9,12-14H,5-7,10-11H2,1-4H3,(H,23,24).
What are the key properties of ethyl 6-chloro-4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]quinoline-3-carboxylate?
ethyl 6-chloro-4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]quinoline-3-carboxylate has a molecular weight of 405.93 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]quinoline-3-carboxylate is sourced from PubChem (CID 3080176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).