[(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium

C21H28N3O2+ — CID 8641259

IUPAC[(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
SMILESCCCNC(=O)CNC(=O)C[NH2+][C@@H](c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C21H27N3O2/c1-3-13-22-19(25)14-23-20(26)15-24-21(17-7-5-4-6-8-17)18-11-9-16(2)10-12-18/h4-12,21,24H,3,13-15H2,1-2H3,(H,22,25)(H,23,26)/p+1/t21-/m0/s1
InChIKeyYWKKPXXOQIFKKS-NRFANRHFSA-O
MW354.47 g/mol
LogP1.29
Rot. Bonds9

About [(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium

[(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium (PubChem CID 8641259) has the molecular formula C21H28N3O2+ and a molecular weight of 354.47 g/mol. Its IUPAC name is [(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium.

Molecular Properties

Compound Name[(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
PubChem CID8641259
Molecular FormulaC21H28N3O2+
Molecular Weight354.47 g/mol
Exact Mass354.22
IUPAC Name[(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
SMILESCCCNC(=O)CNC(=O)C[NH2+][C@@H](c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C21H27N3O2/c1-3-13-22-19(25)14-23-20(26)15-24-21(17-7-5-4-6-8-17)18-11-9-16(2)10-12-18/h4-12,21,24H,3,13-15H2,1-2H3,(H,22,25)(H,23,26)/p+1/t21-/m0/s1
InChIKeyYWKKPXXOQIFKKS-NRFANRHFSA-O
XLogP1.29
TPSA74.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium with MolForge

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Related Compounds

benzhydryl-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
CID 8596519
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
CID 8869201
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
CID 8869195
[2-(benzylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 9392768
[(R)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium
CID 8641040
[(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium
CID 8641033
[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
CID 8830223
[(R)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-(phenylcarbamoylamino)ethyl]azanium
CID 8641149
[(R)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9392931
[2-(4-fluoroanilino)-2-oxoethyl]-[(R)-(4-methylphenyl)-phenylmethyl]azanium
CID 9392775
[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 9391603
[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
CID 8720398

Frequently Asked Questions

What is the IUPAC name of [(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium?
The IUPAC name of [(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium (CID 8641259) is [(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium.
What is the SMILES notation for [(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium?
The canonical SMILES for [(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium is CCCNC(=O)CNC(=O)C[NH2+][C@@H](c1ccccc1)c1ccc(C)cc1.
What is the InChIKey of [(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium?
The InChIKey is YWKKPXXOQIFKKS-NRFANRHFSA-O. The full InChI is InChI=1S/C21H27N3O2/c1-3-13-22-19(25)14-23-20(26)15-24-21(17-7-5-4-6-8-17)18-11-9-16(2)10-12-18/h4-12,21,24H,3,13-15H2,1-2H3,(H,22,25)(H,23,26)/p+1/t21-/m0/s1.
What are the key properties of [(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium?
[(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium has a molecular weight of 354.47 g/mol, XLogP of 1.29, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium is sourced from PubChem (CID 8641259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).