[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]azanium

C22H29ClN3O2+ — CID 8676023

IUPAC[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]azanium
SMILESCC(C)C[C@H](NC(=O)C[NH+](C)CC(=O)Nc1ccccc1Cl)c1ccccc1
InChIInChI=1S/C22H28ClN3O2/c1-16(2)13-20(17-9-5-4-6-10-17)25-22(28)15-26(3)14-21(27)24-19-12-8-7-11-18(19)23/h4-12,16,20H,13-15H2,1-3H3,(H,24,27)(H,25,28)/p+1/t20-/m0/s1
InChIKeyZDHNZVKZSYEDOY-FQEVSTJZSA-O
MW402.95 g/mol
LogP2.70
Rot. Bonds9

About [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]azanium

[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]azanium (PubChem CID 8676023) has the molecular formula C22H29ClN3O2+ and a molecular weight of 402.95 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]azanium
PubChem CID8676023
Molecular FormulaC22H29ClN3O2+
Molecular Weight402.95 g/mol
Exact Mass402.19
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]azanium
SMILESCC(C)C[C@H](NC(=O)C[NH+](C)CC(=O)Nc1ccccc1Cl)c1ccccc1
InChIInChI=1S/C22H28ClN3O2/c1-16(2)13-20(17-9-5-4-6-10-17)25-22(28)15-26(3)14-21(27)24-19-12-8-7-11-18(19)23/h4-12,16,20H,13-15H2,1-3H3,(H,24,27)(H,25,28)/p+1/t20-/m0/s1
InChIKeyZDHNZVKZSYEDOY-FQEVSTJZSA-O
XLogP2.70
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

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Related Compounds

methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8558945
methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 8709925
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium
CID 9037200
methyl-[2-(4-methylanilino)-2-oxoethyl]-[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]azanium
CID 8555821
[2-(2-chloroanilino)-2-oxoethyl]-[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methylazanium
CID 9036956
[2-(2-chloroanilino)-2-oxoethyl]-[(2S)-2-cyanopropyl]-methylazanium
CID 8843050
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 2698061
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium
CID 8843202
2-acetamidoethyl-[2-(2-chloroanilino)-2-oxoethyl]-methylazanium
CID 8843577
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
CID 9036523
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
CID 8843903
[2-(benzhydrylamino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9262013

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]azanium?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]azanium (CID 8676023) is [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]azanium.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]azanium?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]azanium is CC(C)C[C@H](NC(=O)C[NH+](C)CC(=O)Nc1ccccc1Cl)c1ccccc1.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]azanium?
The InChIKey is ZDHNZVKZSYEDOY-FQEVSTJZSA-O. The full InChI is InChI=1S/C22H28ClN3O2/c1-16(2)13-20(17-9-5-4-6-10-17)25-22(28)15-26(3)14-21(27)24-19-12-8-7-11-18(19)23/h4-12,16,20H,13-15H2,1-3H3,(H,24,27)(H,25,28)/p+1/t20-/m0/s1.
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]azanium?
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]azanium has a molecular weight of 402.95 g/mol, XLogP of 2.70, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]azanium is sourced from PubChem (CID 8676023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).