(4-ethoxyphenyl)-[4-(4-ethylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]methanone

C24H29N3O2+2 — CID 7183667

IUPAC(4-ethoxyphenyl)-[4-(4-ethylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]methanone
SMILESCCOc1ccc(C(=O)c2c[nH+]c3ccccc3c2N2CC[NH+](CC)CC2)cc1
InChIInChI=1S/C24H27N3O2/c1-3-26-13-15-27(16-14-26)23-20-7-5-6-8-22(20)25-17-21(23)24(28)18-9-11-19(12-10-18)29-4-2/h5-12,17H,3-4,13-16H2,1-2H3/p+2
InChIKeyMOFBYYKEYCJINR-UHFFFAOYSA-P
MW391.52 g/mol
LogP2.01
Rot. Bonds6

About (4-ethoxyphenyl)-[4-(4-ethylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]methanone

(4-ethoxyphenyl)-[4-(4-ethylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]methanone (PubChem CID 7183667) has the molecular formula C24H29N3O2+2 and a molecular weight of 391.52 g/mol. Its IUPAC name is (4-ethoxyphenyl)-[4-(4-ethylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]methanone.

Molecular Properties

Compound Name(4-ethoxyphenyl)-[4-(4-ethylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]methanone
PubChem CID7183667
Molecular FormulaC24H29N3O2+2
Molecular Weight391.52 g/mol
Exact Mass391.22
IUPAC Name(4-ethoxyphenyl)-[4-(4-ethylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]methanone
SMILESCCOc1ccc(C(=O)c2c[nH+]c3ccccc3c2N2CC[NH+](CC)CC2)cc1
InChIInChI=1S/C24H27N3O2/c1-3-26-13-15-27(16-14-26)23-20-7-5-6-8-22(20)25-17-21(23)24(28)18-9-11-19(12-10-18)29-4-2/h5-12,17H,3-4,13-16H2,1-2H3/p+2
InChIKeyMOFBYYKEYCJINR-UHFFFAOYSA-P
XLogP2.01
TPSA48.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-ethoxyphenyl)-[4-(4-ethylpiperazin-1-yl)quinolin-3-yl]methanone
CID 7183668
(2,4-dimethylphenyl)-(4-ethoxyphenyl)methanone
CID 43160127
N-(4-ethoxyphenyl)-4-ethylpiperazin-4-ium-1-carboxamide
CID 7165091
[1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 7230572
[6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-(3,4-dimethylphenyl)methanone
CID 2138115
3-(4-ethoxybenzoyl)-2-hydroxybenzoic acid
CID 150759629
(4-ethoxyphenyl)-(2-propoxyphenyl)methanone
CID 115800643
3-(4-ethoxybenzoyl)-4-hydroxy-2H-isoquinolin-1-one
CID 135530979
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
(4-ethoxyphenyl)-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 103124416
(4-ethoxyphenyl)-(3-methyl-1-benzofuran-2-yl)methanone
CID 28880617
[4-[(2R)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]-phenylmethanone
CID 7150272

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl)-[4-(4-ethylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]methanone?
The IUPAC name of (4-ethoxyphenyl)-[4-(4-ethylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]methanone (CID 7183667) is (4-ethoxyphenyl)-[4-(4-ethylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]methanone.
What is the SMILES notation for (4-ethoxyphenyl)-[4-(4-ethylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]methanone?
The canonical SMILES for (4-ethoxyphenyl)-[4-(4-ethylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]methanone is CCOc1ccc(C(=O)c2c[nH+]c3ccccc3c2N2CC[NH+](CC)CC2)cc1.
What is the InChIKey of (4-ethoxyphenyl)-[4-(4-ethylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]methanone?
The InChIKey is MOFBYYKEYCJINR-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H27N3O2/c1-3-26-13-15-27(16-14-26)23-20-7-5-6-8-22(20)25-17-21(23)24(28)18-9-11-19(12-10-18)29-4-2/h5-12,17H,3-4,13-16H2,1-2H3/p+2.
What are the key properties of (4-ethoxyphenyl)-[4-(4-ethylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]methanone?
(4-ethoxyphenyl)-[4-(4-ethylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]methanone has a molecular weight of 391.52 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl)-[4-(4-ethylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]methanone is sourced from PubChem (CID 7183667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).