(4-ethoxy-3-methoxyphenyl)methyl-methyl-[2-oxo-2-(prop-2-ynylamino)ethyl]azanium

C16H23N2O3+ — CID 8694817

IUPAC(4-ethoxy-3-methoxyphenyl)methyl-methyl-[2-oxo-2-(prop-2-ynylamino)ethyl]azanium
SMILESC#CCNC(=O)C[NH+](C)Cc1ccc(OCC)c(OC)c1
InChIInChI=1S/C16H22N2O3/c1-5-9-17-16(19)12-18(3)11-13-7-8-14(21-6-2)15(10-13)20-4/h1,7-8,10H,6,9,11-12H2,2-4H3,(H,17,19)/p+1
InChIKeyPZJMQZRVJZBRST-UHFFFAOYSA-O
MW291.37 g/mol
LogP-0.14
Rot. Bonds8

About (4-ethoxy-3-methoxyphenyl)methyl-methyl-[2-oxo-2-(prop-2-ynylamino)ethyl]azanium

(4-ethoxy-3-methoxyphenyl)methyl-methyl-[2-oxo-2-(prop-2-ynylamino)ethyl]azanium (PubChem CID 8694817) has the molecular formula C16H23N2O3+ and a molecular weight of 291.37 g/mol. Its IUPAC name is (4-ethoxy-3-methoxyphenyl)methyl-methyl-[2-oxo-2-(prop-2-ynylamino)ethyl]azanium.

Molecular Properties

Compound Name(4-ethoxy-3-methoxyphenyl)methyl-methyl-[2-oxo-2-(prop-2-ynylamino)ethyl]azanium
PubChem CID8694817
Molecular FormulaC16H23N2O3+
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name(4-ethoxy-3-methoxyphenyl)methyl-methyl-[2-oxo-2-(prop-2-ynylamino)ethyl]azanium
SMILESC#CCNC(=O)C[NH+](C)Cc1ccc(OCC)c(OC)c1
InChIInChI=1S/C16H22N2O3/c1-5-9-17-16(19)12-18(3)11-13-7-8-14(21-6-2)15(10-13)20-4/h1,7-8,10H,6,9,11-12H2,2-4H3,(H,17,19)/p+1
InChIKeyPZJMQZRVJZBRST-UHFFFAOYSA-O
XLogP-0.14
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 8798739
(4-ethoxy-3-methoxyphenyl)methyl-methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
CID 8798352
[2-(2,5-dimethylanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 2656813
(2-methoxy-5-methylphenyl)methyl-methyl-[2-oxo-2-(prop-2-ynylamino)ethyl]azanium
CID 8805826
[2-(2,3-dimethylanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 2656783
[2-(2,5-dichloroanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 2495726
(4-ethoxy-3-methoxyphenyl)methyl-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 8798742
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 9494492
(4-ethoxy-3-methoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 8798670
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 8798663
(4-ethoxy-3-methoxyphenyl)methyl-methyl-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]azanium
CID 2656821
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 8798215

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-3-methoxyphenyl)methyl-methyl-[2-oxo-2-(prop-2-ynylamino)ethyl]azanium?
The IUPAC name of (4-ethoxy-3-methoxyphenyl)methyl-methyl-[2-oxo-2-(prop-2-ynylamino)ethyl]azanium (CID 8694817) is (4-ethoxy-3-methoxyphenyl)methyl-methyl-[2-oxo-2-(prop-2-ynylamino)ethyl]azanium.
What is the SMILES notation for (4-ethoxy-3-methoxyphenyl)methyl-methyl-[2-oxo-2-(prop-2-ynylamino)ethyl]azanium?
The canonical SMILES for (4-ethoxy-3-methoxyphenyl)methyl-methyl-[2-oxo-2-(prop-2-ynylamino)ethyl]azanium is C#CCNC(=O)C[NH+](C)Cc1ccc(OCC)c(OC)c1.
What is the InChIKey of (4-ethoxy-3-methoxyphenyl)methyl-methyl-[2-oxo-2-(prop-2-ynylamino)ethyl]azanium?
The InChIKey is PZJMQZRVJZBRST-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22N2O3/c1-5-9-17-16(19)12-18(3)11-13-7-8-14(21-6-2)15(10-13)20-4/h1,7-8,10H,6,9,11-12H2,2-4H3,(H,17,19)/p+1.
What are the key properties of (4-ethoxy-3-methoxyphenyl)methyl-methyl-[2-oxo-2-(prop-2-ynylamino)ethyl]azanium?
(4-ethoxy-3-methoxyphenyl)methyl-methyl-[2-oxo-2-(prop-2-ynylamino)ethyl]azanium has a molecular weight of 291.37 g/mol, XLogP of -0.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-3-methoxyphenyl)methyl-methyl-[2-oxo-2-(prop-2-ynylamino)ethyl]azanium is sourced from PubChem (CID 8694817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).