[2-[3-(tert-butylazaniumyl)propylamino]-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium

C18H33N3O2+2 — CID 8793384

IUPAC[2-[3-(tert-butylazaniumyl)propylamino]-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(C[NH+](C)CC(=O)NCCC[NH2+]C(C)(C)C)cc1
InChIInChI=1S/C18H31N3O2/c1-18(2,3)20-12-6-11-19-17(22)14-21(4)13-15-7-9-16(23-5)10-8-15/h7-10,20H,6,11-14H2,1-5H3,(H,19,22)/p+2
InChIKeyFEVGHRHLERMWOC-UHFFFAOYSA-P
MW323.48 g/mol
LogP-0.42
Rot. Bonds9

About [2-[3-(tert-butylazaniumyl)propylamino]-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium

[2-[3-(tert-butylazaniumyl)propylamino]-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium (PubChem CID 8793384) has the molecular formula C18H33N3O2+2 and a molecular weight of 323.48 g/mol. Its IUPAC name is [2-[3-(tert-butylazaniumyl)propylamino]-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-[3-(tert-butylazaniumyl)propylamino]-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
PubChem CID8793384
Molecular FormulaC18H33N3O2+2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Name[2-[3-(tert-butylazaniumyl)propylamino]-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(C[NH+](C)CC(=O)NCCC[NH2+]C(C)(C)C)cc1
InChIInChI=1S/C18H31N3O2/c1-18(2,3)20-12-6-11-19-17(22)14-21(4)13-15-7-9-16(23-5)10-8-15/h7-10,20H,6,11-14H2,1-5H3,(H,19,22)/p+2
InChIKeyFEVGHRHLERMWOC-UHFFFAOYSA-P
XLogP-0.42
TPSA59.38 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(benzylamino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8761467
(4-methoxyphenyl)methyl-methyl-[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium
CID 8793440
[2-(butylcarbamoylamino)-2-oxoethyl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 8925434
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8761118
(4-methoxyphenyl)methyl-methyl-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 8557325
[2-(3-ethylanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8778311
(4-methoxyphenyl)methyl-methyl-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium
CID 8761097
[2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9125919
[2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2534470
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8761112
(4-methoxyphenyl)methyl-methyl-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]azanium
CID 8761435
(2,4-dimethoxyphenyl)methyl-methyl-[2-oxo-2-(3-phenylpropylamino)ethyl]azanium
CID 9101509

Frequently Asked Questions

What is the IUPAC name of [2-[3-(tert-butylazaniumyl)propylamino]-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium?
The IUPAC name of [2-[3-(tert-butylazaniumyl)propylamino]-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium (CID 8793384) is [2-[3-(tert-butylazaniumyl)propylamino]-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-[3-(tert-butylazaniumyl)propylamino]-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [2-[3-(tert-butylazaniumyl)propylamino]-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium is COc1ccc(C[NH+](C)CC(=O)NCCC[NH2+]C(C)(C)C)cc1.
What is the InChIKey of [2-[3-(tert-butylazaniumyl)propylamino]-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium?
The InChIKey is FEVGHRHLERMWOC-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H31N3O2/c1-18(2,3)20-12-6-11-19-17(22)14-21(4)13-15-7-9-16(23-5)10-8-15/h7-10,20H,6,11-14H2,1-5H3,(H,19,22)/p+2.
What are the key properties of [2-[3-(tert-butylazaniumyl)propylamino]-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium?
[2-[3-(tert-butylazaniumyl)propylamino]-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium has a molecular weight of 323.48 g/mol, XLogP of -0.42, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(tert-butylazaniumyl)propylamino]-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 8793384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).