[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium

C22H29ClN3O2+ — CID 9038373

IUPAC[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium
SMILESCCC[NH+](CC(=O)Nc1ccccc1C)CC(=O)N[C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C22H28ClN3O2/c1-4-13-26(15-22(28)25-20-8-6-5-7-16(20)2)14-21(27)24-17(3)18-9-11-19(23)12-10-18/h5-12,17H,4,13-15H2,1-3H3,(H,24,27)(H,25,28)/p+1/t17-/m0/s1
InChIKeyHQWFXBHLPNTDSC-KRWDZBQOSA-O
MW402.95 g/mol
LogP2.76
Rot. Bonds9

About [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium

[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium (PubChem CID 9038373) has the molecular formula C22H29ClN3O2+ and a molecular weight of 402.95 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium
PubChem CID9038373
Molecular FormulaC22H29ClN3O2+
Molecular Weight402.95 g/mol
Exact Mass402.19
IUPAC Name[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium
SMILESCCC[NH+](CC(=O)Nc1ccccc1C)CC(=O)N[C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C22H28ClN3O2/c1-4-13-26(15-22(28)25-20-8-6-5-7-16(20)2)14-21(27)24-17(3)18-9-11-19(23)12-10-18/h5-12,17H,4,13-15H2,1-3H3,(H,24,27)(H,25,28)/p+1/t17-/m0/s1
InChIKeyHQWFXBHLPNTDSC-KRWDZBQOSA-O
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium
CID 8810091
[2-(2-methylanilino)-2-oxoethyl]-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-propylazanium
CID 9038856
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-ethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium
CID 9029341
[2-(2-chloroanilino)-2-oxoethyl]-[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methylazanium
CID 9036956
[2-(2-methylanilino)-2-oxoethyl]-[2-(3-methylbutylamino)-2-oxoethyl]-propylazanium
CID 8810025
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9105317
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium
CID 8963788
[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl]azanium
CID 8791722
2-[[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(2,3-dimethylphenyl)acetamide
CID 9287679
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium
CID 9039158
[2-(cyclohexylmethylamino)-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium
CID 8809985
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylazanium
CID 8780428

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium?
The IUPAC name of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium (CID 9038373) is [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium.
What is the SMILES notation for [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium?
The canonical SMILES for [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium is CCC[NH+](CC(=O)Nc1ccccc1C)CC(=O)N[C@@H](C)c1ccc(Cl)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium?
The InChIKey is HQWFXBHLPNTDSC-KRWDZBQOSA-O. The full InChI is InChI=1S/C22H28ClN3O2/c1-4-13-26(15-22(28)25-20-8-6-5-7-16(20)2)14-21(27)24-17(3)18-9-11-19(23)12-10-18/h5-12,17H,4,13-15H2,1-3H3,(H,24,27)(H,25,28)/p+1/t17-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium?
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium has a molecular weight of 402.95 g/mol, XLogP of 2.76, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium is sourced from PubChem (CID 9038373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).