(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl]azanium

C19H26N3O4S+ — CID 9460687

IUPAC(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl]azanium
SMILESCOc1cc(C)c(C[NH+](C)CC(=O)NC(=O)NCc2cccs2)cc1OC
InChIInChI=1S/C19H25N3O4S/c1-13-8-16(25-3)17(26-4)9-14(13)11-22(2)12-18(23)21-19(24)20-10-15-6-5-7-27-15/h5-9H,10-12H2,1-4H3,(H2,20,21,23,24)/p+1
InChIKeyLCSNAVONQWBAJM-UHFFFAOYSA-O
MW392.50 g/mol
LogP1.11
Rot. Bonds8

About (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl]azanium

(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl]azanium (PubChem CID 9460687) has the molecular formula C19H26N3O4S+ and a molecular weight of 392.50 g/mol. Its IUPAC name is (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl]azanium.

Molecular Properties

Compound Name(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl]azanium
PubChem CID9460687
Molecular FormulaC19H26N3O4S+
Molecular Weight392.50 g/mol
Exact Mass392.16
IUPAC Name(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl]azanium
SMILESCOc1cc(C)c(C[NH+](C)CC(=O)NC(=O)NCc2cccs2)cc1OC
InChIInChI=1S/C19H25N3O4S/c1-13-8-16(25-3)17(26-4)9-14(13)11-22(2)12-18(23)21-19(24)20-10-15-6-5-7-27-15/h5-9H,10-12H2,1-4H3,(H2,20,21,23,24)/p+1
InChIKeyLCSNAVONQWBAJM-UHFFFAOYSA-O
XLogP1.11
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 9460688
[2-(1-adamantylcarbamoylamino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8551565
(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]azanium
CID 8680598
[2-(2-benzoylhydrazinyl)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8551397
[2-(benzylcarbamoylamino)-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium
CID 2699246
1-[(2-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)urea
CID 38159170
(4,5-dimethoxy-2-methylphenyl)methyl-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
CID 8551992
[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
(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 8550577
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8552071
(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 8550925

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl]azanium?
The IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl]azanium (CID 9460687) is (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl]azanium.
What is the SMILES notation for (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl]azanium?
The canonical SMILES for (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl]azanium is COc1cc(C)c(C[NH+](C)CC(=O)NC(=O)NCc2cccs2)cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl]azanium?
The InChIKey is LCSNAVONQWBAJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H25N3O4S/c1-13-8-16(25-3)17(26-4)9-14(13)11-22(2)12-18(23)21-19(24)20-10-15-6-5-7-27-15/h5-9H,10-12H2,1-4H3,(H2,20,21,23,24)/p+1.
What are the key properties of (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl]azanium?
(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl]azanium has a molecular weight of 392.50 g/mol, XLogP of 1.11, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl]azanium is sourced from PubChem (CID 9460687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).