dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]-[3-(prop-2-enoylamino)propyl]azanium

C18H27N2O3+ — CID 142238013

IUPACdimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]-[3-(prop-2-enoylamino)propyl]azanium
SMILESC=CC(=O)NCCC[N+](C)(C)CC(=O)OCCc1ccccc1
InChIInChI=1S/C18H26N2O3/c1-4-17(21)19-12-8-13-20(2,3)15-18(22)23-14-11-16-9-6-5-7-10-16/h4-7,9-10H,1,8,11-15H2,2-3H3/p+1
InChIKeyZUVKQPTXRSIVDV-UHFFFAOYSA-O
MW319.43 g/mol
LogP1.54
Rot. Bonds10

About dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]-[3-(prop-2-enoylamino)propyl]azanium

dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]-[3-(prop-2-enoylamino)propyl]azanium (PubChem CID 142238013) has the molecular formula C18H27N2O3+ and a molecular weight of 319.43 g/mol. Its IUPAC name is dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]-[3-(prop-2-enoylamino)propyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]-[3-(prop-2-enoylamino)propyl]azanium
PubChem CID142238013
Molecular FormulaC18H27N2O3+
Molecular Weight319.43 g/mol
Exact Mass319.20
IUPAC Namedimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]-[3-(prop-2-enoylamino)propyl]azanium
SMILESC=CC(=O)NCCC[N+](C)(C)CC(=O)OCCc1ccccc1
InChIInChI=1S/C18H26N2O3/c1-4-17(21)19-12-8-13-20(2,3)15-18(22)23-14-11-16-9-6-5-7-10-16/h4-7,9-10H,1,8,11-15H2,2-3H3/p+1
InChIKeyZUVKQPTXRSIVDV-UHFFFAOYSA-O
XLogP1.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]-[3-(prop-2-enoylamino)propyl]azanium?
The IUPAC name of dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]-[3-(prop-2-enoylamino)propyl]azanium (CID 142238013) is dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]-[3-(prop-2-enoylamino)propyl]azanium.
What is the SMILES notation for dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]-[3-(prop-2-enoylamino)propyl]azanium?
The canonical SMILES for dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]-[3-(prop-2-enoylamino)propyl]azanium is C=CC(=O)NCCC[N+](C)(C)CC(=O)OCCc1ccccc1.
What is the InChIKey of dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]-[3-(prop-2-enoylamino)propyl]azanium?
The InChIKey is ZUVKQPTXRSIVDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26N2O3/c1-4-17(21)19-12-8-13-20(2,3)15-18(22)23-14-11-16-9-6-5-7-10-16/h4-7,9-10H,1,8,11-15H2,2-3H3/p+1.
What are the key properties of dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]-[3-(prop-2-enoylamino)propyl]azanium?
dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]-[3-(prop-2-enoylamino)propyl]azanium has a molecular weight of 319.43 g/mol, XLogP of 1.54, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]-[3-(prop-2-enoylamino)propyl]azanium is sourced from PubChem (CID 142238013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).