[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

C22H30N3O2+ — CID 9124767

IUPAC[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCCc1ccc([C@H](C)NC(=O)C[NH+](C)Cc2ccc(C(=O)NC)cc2)cc1
InChIInChI=1S/C22H29N3O2/c1-5-17-6-10-19(11-7-17)16(2)24-21(26)15-25(4)14-18-8-12-20(13-9-18)22(27)23-3/h6-13,16H,5,14-15H2,1-4H3,(H,23,27)(H,24,26)/p+1/t16-/m0/s1
InChIKeyNJSYOIGDVJRKJB-INIZCTEOSA-O
MW368.50 g/mol
LogP1.50
Rot. Bonds8

About [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (PubChem CID 9124767) has the molecular formula C22H30N3O2+ and a molecular weight of 368.50 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
PubChem CID9124767
Molecular FormulaC22H30N3O2+
Molecular Weight368.50 g/mol
Exact Mass368.23
IUPAC Name[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCCc1ccc([C@H](C)NC(=O)C[NH+](C)Cc2ccc(C(=O)NC)cc2)cc1
InChIInChI=1S/C22H29N3O2/c1-5-17-6-10-19(11-7-17)16(2)24-21(26)15-25(4)14-18-8-12-20(13-9-18)22(27)23-3/h6-13,16H,5,14-15H2,1-4H3,(H,23,27)(H,24,26)/p+1/t16-/m0/s1
InChIKeyNJSYOIGDVJRKJB-INIZCTEOSA-O
XLogP1.50
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124780
[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9126045
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-(2-methylpropylamino)-2-oxoethyl]azanium
CID 9123060
[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124754
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9125995
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium
CID 9125720
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124102
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9024529
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123064
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8761145
N-[(1R)-1-(4-ethylphenyl)ethyl]-4-methylbenzamide
CID 51857347
methyl-(naphthalen-2-ylmethyl)-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]azanium
CID 9261608

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The IUPAC name of [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (CID 9124767) is [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.
What is the SMILES notation for [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The canonical SMILES for [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is CCc1ccc([C@H](C)NC(=O)C[NH+](C)Cc2ccc(C(=O)NC)cc2)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The InChIKey is NJSYOIGDVJRKJB-INIZCTEOSA-O. The full InChI is InChI=1S/C22H29N3O2/c1-5-17-6-10-19(11-7-17)16(2)24-21(26)15-25(4)14-18-8-12-20(13-9-18)22(27)23-3/h6-13,16H,5,14-15H2,1-4H3,(H,23,27)(H,24,26)/p+1/t16-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium has a molecular weight of 368.50 g/mol, XLogP of 1.50, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is sourced from PubChem (CID 9124767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).