2-(3,4-dimethoxyphenyl)ethyl-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-methylazanium

C20H25FN3O4+ — CID 8583994

IUPAC2-(3,4-dimethoxyphenyl)ethyl-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-methylazanium
SMILESCOc1ccc(CC[NH+](C)CC(=O)NC(=O)Nc2ccccc2F)cc1OC
InChIInChI=1S/C20H24FN3O4/c1-24(11-10-14-8-9-17(27-2)18(12-14)28-3)13-19(25)23-20(26)22-16-7-5-4-6-15(16)21/h4-9,12H,10-11,13H2,1-3H3,(H2,22,23,25,26)/p+1
InChIKeyKXNGLEGILCNRPP-UHFFFAOYSA-O
MW390.44 g/mol
LogP1.25
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)ethyl-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-methylazanium

2-(3,4-dimethoxyphenyl)ethyl-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-methylazanium (PubChem CID 8583994) has the molecular formula C20H25FN3O4+ and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)ethyl-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)ethyl-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-methylazanium
PubChem CID8583994
Molecular FormulaC20H25FN3O4+
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Name2-(3,4-dimethoxyphenyl)ethyl-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-methylazanium
SMILESCOc1ccc(CC[NH+](C)CC(=O)NC(=O)Nc2ccccc2F)cc1OC
InChIInChI=1S/C20H24FN3O4/c1-24(11-10-14-8-9-17(27-2)18(12-14)28-3)13-19(25)23-20(26)22-16-7-5-4-6-15(16)21/h4-9,12H,10-11,13H2,1-3H3,(H2,22,23,25,26)/p+1
InChIKeyKXNGLEGILCNRPP-UHFFFAOYSA-O
XLogP1.25
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium
CID 8583864
2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 8584090
1-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-(2-fluorophenyl)urea
CID 142737415
[2-(cyclopentylcarbamoylamino)-2-oxoethyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 8583890
[2-(2-fluoroanilino)-2-oxoethyl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-methylazanium
CID 9434510
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 8583964
1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-3-(2-fluorophenyl)urea
CID 108891607
bis[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 5715
N-(2-fluorophenyl)-2-(3-methoxy-4-methylphenyl)acetamide
CID 41484310
[2-(2-fluoroanilino)-2-oxoethyl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 9054039
2-(3,4-dimethoxyphenyl)ethyl-methyl-[[2-(trifluoromethyl)phenyl]methyl]azanium
CID 6962088
N-(2-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 2710290

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-methylazanium?
The IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-methylazanium (CID 8583994) is 2-(3,4-dimethoxyphenyl)ethyl-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)ethyl-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-methylazanium?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)ethyl-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-methylazanium is COc1ccc(CC[NH+](C)CC(=O)NC(=O)Nc2ccccc2F)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)ethyl-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-methylazanium?
The InChIKey is KXNGLEGILCNRPP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24FN3O4/c1-24(11-10-14-8-9-17(27-2)18(12-14)28-3)13-19(25)23-20(26)22-16-7-5-4-6-15(16)21/h4-9,12H,10-11,13H2,1-3H3,(H2,22,23,25,26)/p+1.
What are the key properties of 2-(3,4-dimethoxyphenyl)ethyl-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-methylazanium?
2-(3,4-dimethoxyphenyl)ethyl-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-methylazanium has a molecular weight of 390.44 g/mol, XLogP of 1.25, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)ethyl-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8583994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).