[2-(benzylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium

C23H25N2O+ — CID 9392768

IUPAC[2-(benzylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
SMILESCc1ccc([C@@H]([NH2+]CC(=O)NCc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H24N2O/c1-18-12-14-21(15-13-18)23(20-10-6-3-7-11-20)25-17-22(26)24-16-19-8-4-2-5-9-19/h2-15,23,25H,16-17H2,1H3,(H,24,26)/p+1/t23-/m0/s1
InChIKeyKYBFOECHYIABSW-QHCPKHFHSA-O
MW345.47 g/mol
LogP2.96
Rot. Bonds7

About [2-(benzylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium

[2-(benzylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium (PubChem CID 9392768) has the molecular formula C23H25N2O+ and a molecular weight of 345.47 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
PubChem CID9392768
Molecular FormulaC23H25N2O+
Molecular Weight345.47 g/mol
Exact Mass345.20
IUPAC Name[2-(benzylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
SMILESCc1ccc([C@@H]([NH2+]CC(=O)NCc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H24N2O/c1-18-12-14-21(15-13-18)23(20-10-6-3-7-11-20)25-17-22(26)24-16-19-8-4-2-5-9-19/h2-15,23,25H,16-17H2,1H3,(H,24,26)/p+1/t23-/m0/s1
InChIKeyKYBFOECHYIABSW-QHCPKHFHSA-O
XLogP2.96
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
CID 8641259
[(R)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9392931
[(R)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-(phenylcarbamoylamino)ethyl]azanium
CID 8641149
[2-(4-fluoroanilino)-2-oxoethyl]-[(R)-(4-methylphenyl)-phenylmethyl]azanium
CID 9392775
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]azanium
CID 8867151
[2-(3,4-difluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 9392634
[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 8641765
[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 9391603
[2-(3-acetylanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 9392545
3-amino-N-[(4-methylphenyl)methyl]-3-phenylpropanamide
CID 24705411
[(R)-(4-chlorophenyl)-phenylmethyl]-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]azanium
CID 8852725
[2-(N-methylanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 8639948

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium?
The IUPAC name of [2-(benzylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium (CID 9392768) is [2-(benzylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium is Cc1ccc([C@@H]([NH2+]CC(=O)NCc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium?
The InChIKey is KYBFOECHYIABSW-QHCPKHFHSA-O. The full InChI is InChI=1S/C23H24N2O/c1-18-12-14-21(15-13-18)23(20-10-6-3-7-11-20)25-17-22(26)24-16-19-8-4-2-5-9-19/h2-15,23,25H,16-17H2,1H3,(H,24,26)/p+1/t23-/m0/s1.
What are the key properties of [2-(benzylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium?
[2-(benzylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium has a molecular weight of 345.47 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium is sourced from PubChem (CID 9392768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).