[2-(1-adamantylcarbamoylamino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium

C24H36N3O4+ — CID 8551565

IUPAC[2-(1-adamantylcarbamoylamino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
SMILESCOc1cc(C)c(C[NH+](C)CC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C24H35N3O4/c1-15-5-20(30-3)21(31-4)9-19(15)13-27(2)14-22(28)25-23(29)26-24-10-16-6-17(11-24)8-18(7-16)12-24/h5,9,16-18H,6-8,10-14H2,1-4H3,(H2,25,26,28,29)/p+1
InChIKeyUQQHZKVLPDSZAS-UHFFFAOYSA-O
MW430.57 g/mol
LogP1.82
Rot. Bonds7

About [2-(1-adamantylcarbamoylamino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium

[2-(1-adamantylcarbamoylamino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium (PubChem CID 8551565) has the molecular formula C24H36N3O4+ and a molecular weight of 430.57 g/mol. Its IUPAC name is [2-(1-adamantylcarbamoylamino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-(1-adamantylcarbamoylamino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
PubChem CID8551565
Molecular FormulaC24H36N3O4+
Molecular Weight430.57 g/mol
Exact Mass430.27
IUPAC Name[2-(1-adamantylcarbamoylamino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
SMILESCOc1cc(C)c(C[NH+](C)CC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C24H35N3O4/c1-15-5-20(30-3)21(31-4)9-19(15)13-27(2)14-22(28)25-23(29)26-24-10-16-6-17(11-24)8-18(7-16)12-24/h5,9,16-18H,6-8,10-14H2,1-4H3,(H2,25,26,28,29)/p+1
InChIKeyUQQHZKVLPDSZAS-UHFFFAOYSA-O
XLogP1.82
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1-adamantylamino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805268
(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl]azanium
CID 9460687
[2-(1-adamantylcarbamoylamino)-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
CID 8712352
N-(1-adamantylcarbamoyl)-2-(2-methoxyanilino)acetamide
CID 9345285
(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]azanium
CID 8680598
N-(1-adamantylcarbamoyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8760377
[2-(2-benzoylhydrazinyl)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8551397
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8552071
[2-(3-chloroanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8550222
[2-(3-acetylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8550166
(5-chloro-2-methoxyphenyl)methyl-methyl-[2-(methylcarbamoylamino)-2-oxoethyl]azanium
CID 9136710
(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 8550577

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylcarbamoylamino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium?
The IUPAC name of [2-(1-adamantylcarbamoylamino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium (CID 8551565) is [2-(1-adamantylcarbamoylamino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-(1-adamantylcarbamoylamino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium?
The canonical SMILES for [2-(1-adamantylcarbamoylamino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium is COc1cc(C)c(C[NH+](C)CC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC.
What is the InChIKey of [2-(1-adamantylcarbamoylamino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium?
The InChIKey is UQQHZKVLPDSZAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H35N3O4/c1-15-5-20(30-3)21(31-4)9-19(15)13-27(2)14-22(28)25-23(29)26-24-10-16-6-17(11-24)8-18(7-16)12-24/h5,9,16-18H,6-8,10-14H2,1-4H3,(H2,25,26,28,29)/p+1.
What are the key properties of [2-(1-adamantylcarbamoylamino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium?
[2-(1-adamantylcarbamoylamino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium has a molecular weight of 430.57 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylcarbamoylamino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium is sourced from PubChem (CID 8551565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).