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

C28H40N2O2 — CID 70278871

IUPACethyl 4-[butan-2-yl-(4,4,6-trimethyl-1-propan-2-yl-2,3-dihydroquinolin-7-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(c2cc3c(cc2C)C(C)(C)CCN3C(C)C)C(C)CC)cc1
InChIInChI=1S/C28H40N2O2/c1-9-21(6)30(23-13-11-22(12-14-23)27(31)32-10-2)25-18-26-24(17-20(25)5)28(7,8)15-16-29(26)19(3)4/h11-14,17-19,21H,9-10,15-16H2,1-8H3
InChIKeyAZWNZXTUSHPNMP-UHFFFAOYSA-N
MW436.64 g/mol
LogP7.00
Rot. Bonds7

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

ethyl 4-[butan-2-yl-(4,4,6-trimethyl-1-propan-2-yl-2,3-dihydroquinolin-7-yl)amino]benzoate (PubChem CID 70278871) has the molecular formula C28H40N2O2 and a molecular weight of 436.64 g/mol. Its IUPAC name is ethyl 4-[butan-2-yl-(4,4,6-trimethyl-1-propan-2-yl-2,3-dihydroquinolin-7-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[butan-2-yl-(4,4,6-trimethyl-1-propan-2-yl-2,3-dihydroquinolin-7-yl)amino]benzoate
PubChem CID70278871
Molecular FormulaC28H40N2O2
Molecular Weight436.64 g/mol
Exact Mass436.31
IUPAC Nameethyl 4-[butan-2-yl-(4,4,6-trimethyl-1-propan-2-yl-2,3-dihydroquinolin-7-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(c2cc3c(cc2C)C(C)(C)CCN3C(C)C)C(C)CC)cc1
InChIInChI=1S/C28H40N2O2/c1-9-21(6)30(23-13-11-22(12-14-23)27(31)32-10-2)25-18-26-24(17-20(25)5)28(7,8)15-16-29(26)19(3)4/h11-14,17-19,21H,9-10,15-16H2,1-8H3
InChIKeyAZWNZXTUSHPNMP-UHFFFAOYSA-N
XLogP7.00
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[butan-2-yl-(4,4,6-trimethyl-1-propan-2-yl-2,3-dihydroquinolin-7-yl)amino]benzoate?
The IUPAC name of ethyl 4-[butan-2-yl-(4,4,6-trimethyl-1-propan-2-yl-2,3-dihydroquinolin-7-yl)amino]benzoate (CID 70278871) is ethyl 4-[butan-2-yl-(4,4,6-trimethyl-1-propan-2-yl-2,3-dihydroquinolin-7-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[butan-2-yl-(4,4,6-trimethyl-1-propan-2-yl-2,3-dihydroquinolin-7-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[butan-2-yl-(4,4,6-trimethyl-1-propan-2-yl-2,3-dihydroquinolin-7-yl)amino]benzoate is CCOC(=O)c1ccc(N(c2cc3c(cc2C)C(C)(C)CCN3C(C)C)C(C)CC)cc1.
What is the InChIKey of ethyl 4-[butan-2-yl-(4,4,6-trimethyl-1-propan-2-yl-2,3-dihydroquinolin-7-yl)amino]benzoate?
The InChIKey is AZWNZXTUSHPNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O2/c1-9-21(6)30(23-13-11-22(12-14-23)27(31)32-10-2)25-18-26-24(17-20(25)5)28(7,8)15-16-29(26)19(3)4/h11-14,17-19,21H,9-10,15-16H2,1-8H3.
What are the key properties of ethyl 4-[butan-2-yl-(4,4,6-trimethyl-1-propan-2-yl-2,3-dihydroquinolin-7-yl)amino]benzoate?
ethyl 4-[butan-2-yl-(4,4,6-trimethyl-1-propan-2-yl-2,3-dihydroquinolin-7-yl)amino]benzoate has a molecular weight of 436.64 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[butan-2-yl-(4,4,6-trimethyl-1-propan-2-yl-2,3-dihydroquinolin-7-yl)amino]benzoate is sourced from PubChem (CID 70278871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).