ethyl 2-[ethyl-(4,4,7-trimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)amino]benzoate

C26H36N2O2 — CID 54381617

IUPACethyl 2-[ethyl-(4,4,7-trimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)amino]benzoate
SMILESCCOC(=O)c1ccccc1N(CC)c1cc2c(cc1C)N(C(C)C)CCC2(C)C
InChIInChI=1S/C26H36N2O2/c1-8-27(22-13-11-10-12-20(22)25(29)30-9-2)23-17-21-24(16-19(23)5)28(18(3)4)15-14-26(21,6)7/h10-13,16-18H,8-9,14-15H2,1-7H3
InChIKeyVAHVLIQKSVOGSO-UHFFFAOYSA-N
MW408.59 g/mol
LogP6.23
Rot. Bonds6

About ethyl 2-[ethyl-(4,4,7-trimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)amino]benzoate

ethyl 2-[ethyl-(4,4,7-trimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)amino]benzoate (PubChem CID 54381617) has the molecular formula C26H36N2O2 and a molecular weight of 408.59 g/mol. Its IUPAC name is ethyl 2-[ethyl-(4,4,7-trimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[ethyl-(4,4,7-trimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)amino]benzoate
PubChem CID54381617
Molecular FormulaC26H36N2O2
Molecular Weight408.59 g/mol
Exact Mass408.28
IUPAC Nameethyl 2-[ethyl-(4,4,7-trimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)amino]benzoate
SMILESCCOC(=O)c1ccccc1N(CC)c1cc2c(cc1C)N(C(C)C)CCC2(C)C
InChIInChI=1S/C26H36N2O2/c1-8-27(22-13-11-10-12-20(22)25(29)30-9-2)23-17-21-24(16-19(23)5)28(18(3)4)15-14-26(21,6)7/h10-13,16-18H,8-9,14-15H2,1-7H3
InChIKeyVAHVLIQKSVOGSO-UHFFFAOYSA-N
XLogP6.23
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[ethyl-(4,4,7-trimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)amino]benzoate?
The IUPAC name of ethyl 2-[ethyl-(4,4,7-trimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)amino]benzoate (CID 54381617) is ethyl 2-[ethyl-(4,4,7-trimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)amino]benzoate.
What is the SMILES notation for ethyl 2-[ethyl-(4,4,7-trimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)amino]benzoate?
The canonical SMILES for ethyl 2-[ethyl-(4,4,7-trimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)amino]benzoate is CCOC(=O)c1ccccc1N(CC)c1cc2c(cc1C)N(C(C)C)CCC2(C)C.
What is the InChIKey of ethyl 2-[ethyl-(4,4,7-trimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)amino]benzoate?
The InChIKey is VAHVLIQKSVOGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O2/c1-8-27(22-13-11-10-12-20(22)25(29)30-9-2)23-17-21-24(16-19(23)5)28(18(3)4)15-14-26(21,6)7/h10-13,16-18H,8-9,14-15H2,1-7H3.
What are the key properties of ethyl 2-[ethyl-(4,4,7-trimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)amino]benzoate?
ethyl 2-[ethyl-(4,4,7-trimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)amino]benzoate has a molecular weight of 408.59 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[ethyl-(4,4,7-trimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)amino]benzoate is sourced from PubChem (CID 54381617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).