(3-fluorophenyl)methyl-[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-methylazanium

C24H25FN3O3+ — CID 8961817

IUPAC(3-fluorophenyl)methyl-[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-methylazanium
SMILESCOc1ccc(NC(=O)c2ccc(NC(=O)C[NH+](C)Cc3cccc(F)c3)cc2)cc1
InChIInChI=1S/C24H24FN3O3/c1-28(15-17-4-3-5-19(25)14-17)16-23(29)26-20-8-6-18(7-9-20)24(30)27-21-10-12-22(31-2)13-11-21/h3-14H,15-16H2,1-2H3,(H,26,29)(H,27,30)/p+1
InChIKeyRMADHPUPXGMCIY-UHFFFAOYSA-O
MW422.48 g/mol
LogP2.74
Rot. Bonds8

About (3-fluorophenyl)methyl-[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-methylazanium

(3-fluorophenyl)methyl-[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-methylazanium (PubChem CID 8961817) has the molecular formula C24H25FN3O3+ and a molecular weight of 422.48 g/mol. Its IUPAC name is (3-fluorophenyl)methyl-[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(3-fluorophenyl)methyl-[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-methylazanium
PubChem CID8961817
Molecular FormulaC24H25FN3O3+
Molecular Weight422.48 g/mol
Exact Mass422.19
IUPAC Name(3-fluorophenyl)methyl-[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-methylazanium
SMILESCOc1ccc(NC(=O)c2ccc(NC(=O)C[NH+](C)Cc3cccc(F)c3)cc2)cc1
InChIInChI=1S/C24H24FN3O3/c1-28(15-17-4-3-5-19(25)14-17)16-23(29)26-20-8-6-18(7-9-20)24(30)27-21-10-12-22(31-2)13-11-21/h3-14H,15-16H2,1-2H3,(H,26,29)(H,27,30)/p+1
InChIKeyRMADHPUPXGMCIY-UHFFFAOYSA-O
XLogP2.74
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3-fluorophenyl)methyl-methyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]azanium
CID 8961732
[2-(4-chloroanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8961750
[2-(4-bromoanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8908958
(3-fluorophenyl)methyl 4-[(4-methoxybenzoyl)amino]benzoate
CID 2224729
(3-methoxyphenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 2714062
(3,4-dimethoxyphenyl)methyl-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 2657497
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8780652
2-(3-fluorophenyl)-N-[4-(4-methoxyanilino)phenyl]acetamide
CID 112987540
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123043
benzyl-ethyl-[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]azanium
CID 8541556
[2-(3-ethylanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8778311
[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9003149

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl-[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-methylazanium?
The IUPAC name of (3-fluorophenyl)methyl-[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-methylazanium (CID 8961817) is (3-fluorophenyl)methyl-[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for (3-fluorophenyl)methyl-[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-methylazanium?
The canonical SMILES for (3-fluorophenyl)methyl-[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-methylazanium is COc1ccc(NC(=O)c2ccc(NC(=O)C[NH+](C)Cc3cccc(F)c3)cc2)cc1.
What is the InChIKey of (3-fluorophenyl)methyl-[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-methylazanium?
The InChIKey is RMADHPUPXGMCIY-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24FN3O3/c1-28(15-17-4-3-5-19(25)14-17)16-23(29)26-20-8-6-18(7-9-20)24(30)27-21-10-12-22(31-2)13-11-21/h3-14H,15-16H2,1-2H3,(H,26,29)(H,27,30)/p+1.
What are the key properties of (3-fluorophenyl)methyl-[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-methylazanium?
(3-fluorophenyl)methyl-[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-methylazanium has a molecular weight of 422.48 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl-[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8961817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).