[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl]azanium

C22H30N3O3+ — CID 8556662

IUPAC[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl]azanium
SMILESCCC[C@H](NC(=O)C[NH+](C)CC(=O)Nc1cccc(OC)c1)c1ccccc1
InChIInChI=1S/C22H29N3O3/c1-4-9-20(17-10-6-5-7-11-17)24-22(27)16-25(2)15-21(26)23-18-12-8-13-19(14-18)28-3/h5-8,10-14,20H,4,9,15-16H2,1-3H3,(H,23,26)(H,24,27)/p+1/t20-/m0/s1
InChIKeyGMFMJKHRQIDGBW-FQEVSTJZSA-O
MW384.50 g/mol
LogP1.81
Rot. Bonds10

About [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl]azanium

[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl]azanium (PubChem CID 8556662) has the molecular formula C22H30N3O3+ and a molecular weight of 384.50 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl]azanium.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl]azanium
PubChem CID8556662
Molecular FormulaC22H30N3O3+
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Name[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl]azanium
SMILESCCC[C@H](NC(=O)C[NH+](C)CC(=O)Nc1cccc(OC)c1)c1ccccc1
InChIInChI=1S/C22H29N3O3/c1-4-9-20(17-10-6-5-7-11-17)24-22(27)16-25(2)15-21(26)23-18-12-8-13-19(14-18)28-3/h5-8,10-14,20H,4,9,15-16H2,1-3H3,(H,23,26)(H,24,27)/p+1/t20-/m0/s1
InChIKeyGMFMJKHRQIDGBW-FQEVSTJZSA-O
XLogP1.81
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl]azanium with MolForge

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium
CID 9348221
[(2S)-2-hydroxy-2-phenylethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9248212
(2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(1S)-1-phenylbutyl]propanamide
CID 8556646
1-(3-methoxyphenyl)-3-[(1R)-1-phenylpropyl]urea
CID 100746031
[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]azanium
CID 8556603
[2-(2-bromoanilino)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9252639
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8554816
N-(3-methoxyphenyl)-N'-(1-phenylethyl)propanediamide
CID 108945966
2-[[2-(1,2-diphenylethylamino)-2-oxoethyl]-ethylamino]-N-(3-methoxyphenyl)acetamide
CID 46594882
[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]azanium
CID 8555404
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 2567998
3-(2-hydroxyphenyl)-N-(3-methoxyphenyl)-3-phenylpropanamide
CID 2910619

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl]azanium?
The IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl]azanium (CID 8556662) is [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl]azanium.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl]azanium?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl]azanium is CCC[C@H](NC(=O)C[NH+](C)CC(=O)Nc1cccc(OC)c1)c1ccccc1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl]azanium?
The InChIKey is GMFMJKHRQIDGBW-FQEVSTJZSA-O. The full InChI is InChI=1S/C22H29N3O3/c1-4-9-20(17-10-6-5-7-11-17)24-22(27)16-25(2)15-21(26)23-18-12-8-13-19(14-18)28-3/h5-8,10-14,20H,4,9,15-16H2,1-3H3,(H,23,26)(H,24,27)/p+1/t20-/m0/s1.
What are the key properties of [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl]azanium?
[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl]azanium has a molecular weight of 384.50 g/mol, XLogP of 1.81, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl]azanium is sourced from PubChem (CID 8556662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).