[2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]azanium

C21H27ClN3O2+ — CID 9167007

IUPAC[2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]azanium
SMILESC[C@@H](CCc1ccccc1)NC(=O)C[NH+](C)CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H26ClN3O2/c1-16(8-9-17-6-4-3-5-7-17)23-20(26)14-25(2)15-21(27)24-19-12-10-18(22)11-13-19/h3-7,10-13,16H,8-9,14-15H2,1-2H3,(H,23,26)(H,24,27)/p+1/t16-/m0/s1
InChIKeyWQMOOMRXQSULHP-INIZCTEOSA-O
MW388.92 g/mol
LogP1.93
Rot. Bonds9

About [2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]azanium

[2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]azanium (PubChem CID 9167007) has the molecular formula C21H27ClN3O2+ and a molecular weight of 388.92 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]azanium.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]azanium
PubChem CID9167007
Molecular FormulaC21H27ClN3O2+
Molecular Weight388.92 g/mol
Exact Mass388.18
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]azanium
SMILESC[C@@H](CCc1ccccc1)NC(=O)C[NH+](C)CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H26ClN3O2/c1-16(8-9-17-6-4-3-5-7-17)23-20(26)14-25(2)15-21(27)24-19-12-10-18(22)11-13-19/h3-7,10-13,16H,8-9,14-15H2,1-2H3,(H,23,26)(H,24,27)/p+1/t16-/m0/s1
InChIKeyWQMOOMRXQSULHP-INIZCTEOSA-O
XLogP1.93
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]azanium with MolForge

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Related Compounds

N-(4-chlorophenyl)-N'-[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7316761
N-(4-chlorophenyl)-N'-[(2R)-4-phenylbutan-2-yl]butanediamide
CID 7316762
[2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl]azanium
CID 9348120
(3R)-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-N'-(4-propan-2-ylphenyl)pentanediamide
CID 7324001
methyl-[2-oxo-2-(4-phenylanilino)ethyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049397
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 9167151
N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-chlorobenzoate
CID 2365167
3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid
CID 55049062
N-(4-fluorophenyl)-2-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethoxy]acetamide
CID 41168003
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253555
N'-(4-phenylbutan-2-yl)-N-(4-phenylmethoxyphenyl)butanediamide
CID 3886126

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]azanium?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]azanium (CID 9167007) is [2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]azanium.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]azanium?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]azanium is C[C@@H](CCc1ccccc1)NC(=O)C[NH+](C)CC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]azanium?
The InChIKey is WQMOOMRXQSULHP-INIZCTEOSA-O. The full InChI is InChI=1S/C21H26ClN3O2/c1-16(8-9-17-6-4-3-5-7-17)23-20(26)14-25(2)15-21(27)24-19-12-10-18(22)11-13-19/h3-7,10-13,16H,8-9,14-15H2,1-2H3,(H,23,26)(H,24,27)/p+1/t16-/m0/s1.
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]azanium?
[2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]azanium has a molecular weight of 388.92 g/mol, XLogP of 1.93, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]azanium is sourced from PubChem (CID 9167007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).