ethyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]benzo[h]quinolin-1-ium-3-carboxylate

C26H27N2O4+ — CID 6973336

IUPACethyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]benzo[h]quinolin-1-ium-3-carboxylate
SMILESCCOC(=O)c1c[nH+]c2c(ccc3ccccc32)c1NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C26H26N2O4/c1-4-32-26(29)21-16-28-24-19-8-6-5-7-18(19)10-11-20(24)25(21)27-14-13-17-9-12-22(30-2)23(15-17)31-3/h5-12,15-16H,4,13-14H2,1-3H3,(H,27,28)/p+1
InChIKeyJAESXYCGWWKYKY-UHFFFAOYSA-O
MW431.51 g/mol
LogP4.66
Rot. Bonds8

About ethyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]benzo[h]quinolin-1-ium-3-carboxylate

ethyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]benzo[h]quinolin-1-ium-3-carboxylate (PubChem CID 6973336) has the molecular formula C26H27N2O4+ and a molecular weight of 431.51 g/mol. Its IUPAC name is ethyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]benzo[h]quinolin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]benzo[h]quinolin-1-ium-3-carboxylate
PubChem CID6973336
Molecular FormulaC26H27N2O4+
Molecular Weight431.51 g/mol
Exact Mass431.20
IUPAC Nameethyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]benzo[h]quinolin-1-ium-3-carboxylate
SMILESCCOC(=O)c1c[nH+]c2c(ccc3ccccc32)c1NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C26H26N2O4/c1-4-32-26(29)21-16-28-24-19-8-6-5-7-18(19)10-11-20(24)25(21)27-14-13-17-9-12-22(30-2)23(15-17)31-3/h5-12,15-16H,4,13-14H2,1-3H3,(H,27,28)/p+1
InChIKeyJAESXYCGWWKYKY-UHFFFAOYSA-O
XLogP4.66
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]benzoate
CID 13352291
ethyl 2-[[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate
CID 22541770
ethyl 4-(benzylamino)-7-chloro-8-methylquinolin-1-ium-3-carboxylate
CID 6973001
ethyl 2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-2-yl]sulfanylacetate
CID 3592298
ethyl 4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]furan-3-carboxylate
CID 13206091
2-(3,4-dimethoxyphenyl)-N-[(2-methoxynaphthalen-1-yl)methyl]ethanamine
CID 5158918
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484643
ethyl 4-[[(2S)-2-hydroxypropyl]amino]-7,8-dimethylquinolin-1-ium-3-carboxylate
CID 6930159
ethyl 3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-benzofuran-2-carboxylate
CID 7117067
ethyl 4-(2-phenylethylamino)quinoline-3-carboxylate
CID 709117
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-naphthalen-1-yloxybutanamide
CID 43908219
N-benzyl-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyridin-1-ium-3-carboxamide
CID 7130479

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]benzo[h]quinolin-1-ium-3-carboxylate?
The IUPAC name of ethyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]benzo[h]quinolin-1-ium-3-carboxylate (CID 6973336) is ethyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]benzo[h]quinolin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]benzo[h]quinolin-1-ium-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]benzo[h]quinolin-1-ium-3-carboxylate is CCOC(=O)c1c[nH+]c2c(ccc3ccccc32)c1NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]benzo[h]quinolin-1-ium-3-carboxylate?
The InChIKey is JAESXYCGWWKYKY-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H26N2O4/c1-4-32-26(29)21-16-28-24-19-8-6-5-7-18(19)10-11-20(24)25(21)27-14-13-17-9-12-22(30-2)23(15-17)31-3/h5-12,15-16H,4,13-14H2,1-3H3,(H,27,28)/p+1.
What are the key properties of ethyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]benzo[h]quinolin-1-ium-3-carboxylate?
ethyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]benzo[h]quinolin-1-ium-3-carboxylate has a molecular weight of 431.51 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]benzo[h]quinolin-1-ium-3-carboxylate is sourced from PubChem (CID 6973336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).