methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium

C25H28N3O3+ — CID 9003143

IUPACmethyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)CC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H27N3O3/c1-26-25(30)21-10-8-19(9-11-21)16-28(2)17-24(29)27-22-12-14-23(15-13-22)31-18-20-6-4-3-5-7-20/h3-15H,16-18H2,1-2H3,(H,26,30)(H,27,29)/p+1
InChIKeyAGOFDHILFNGFOG-UHFFFAOYSA-O
MW418.52 g/mol
LogP2.28
Rot. Bonds9

About methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium

methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium (PubChem CID 9003143) has the molecular formula C25H28N3O3+ and a molecular weight of 418.52 g/mol. Its IUPAC name is methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium.

Molecular Properties

Compound Namemethyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium
PubChem CID9003143
Molecular FormulaC25H28N3O3+
Molecular Weight418.52 g/mol
Exact Mass418.21
IUPAC Namemethyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)CC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H27N3O3/c1-26-25(30)21-10-8-19(9-11-21)16-28(2)17-24(29)27-22-12-14-23(15-13-22)31-18-20-6-4-3-5-7-20/h3-15H,16-18H2,1-2H3,(H,26,30)(H,27,29)/p+1
InChIKeyAGOFDHILFNGFOG-UHFFFAOYSA-O
XLogP2.28
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium with MolForge

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Related Compounds

methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-(4-phenoxyanilino)ethyl]azanium
CID 9003305
N-methyl-4-phenylmethoxybenzamide
CID 2996745
[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9003149
(2-anilino-2-oxoethyl)-benzyl-methylazanium
CID 8901163
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium
CID 8801560
[2-(diethylamino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium
CID 8692076
(4-ethoxyphenyl)methyl-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methylazanium
CID 8799417
4-phenylmethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 22779889
(2-anilino-2-oxoethyl)-[(4-tert-butylphenyl)methyl]-methylazanium
CID 8908661
benzyl-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylazanium
CID 8900908
(4-bromophenyl)methyl-[2-(4-ethoxyanilino)-2-oxoethyl]-methylazanium
CID 9040303
4-cyano-N-(4-phenylmethoxyphenyl)benzamide
CID 40610982

Frequently Asked Questions

What is the IUPAC name of methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium?
The IUPAC name of methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium (CID 9003143) is methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium.
What is the SMILES notation for methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium?
The canonical SMILES for methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium is CNC(=O)c1ccc(C[NH+](C)CC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium?
The InChIKey is AGOFDHILFNGFOG-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H27N3O3/c1-26-25(30)21-10-8-19(9-11-21)16-28(2)17-24(29)27-22-12-14-23(15-13-22)31-18-20-6-4-3-5-7-20/h3-15H,16-18H2,1-2H3,(H,26,30)(H,27,29)/p+1.
What are the key properties of methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium?
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium has a molecular weight of 418.52 g/mol, XLogP of 2.28, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium is sourced from PubChem (CID 9003143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).