ethyl-[3-[3-(4-methoxyphenyl)prop-2-enoylamino]propyl]-dimethylazanium

C17H27N2O2+ — CID 90891358

IUPACethyl-[3-[3-(4-methoxyphenyl)prop-2-enoylamino]propyl]-dimethylazanium
SMILESCC[N+](C)(C)CCCNC(=O)C=Cc1ccc(OC)cc1
InChIInChI=1S/C17H26N2O2/c1-5-19(2,3)14-6-13-18-17(20)12-9-15-7-10-16(21-4)11-8-15/h7-12H,5-6,13-14H2,1-4H3/p+1
InChIKeyAZSOKPQBLLPQSH-UHFFFAOYSA-O
MW291.42 g/mol
LogP2.31
Rot. Bonds8

About ethyl-[3-[3-(4-methoxyphenyl)prop-2-enoylamino]propyl]-dimethylazanium

ethyl-[3-[3-(4-methoxyphenyl)prop-2-enoylamino]propyl]-dimethylazanium (PubChem CID 90891358) has the molecular formula C17H27N2O2+ and a molecular weight of 291.42 g/mol. Its IUPAC name is ethyl-[3-[3-(4-methoxyphenyl)prop-2-enoylamino]propyl]-dimethylazanium.

Molecular Properties

Compound Nameethyl-[3-[3-(4-methoxyphenyl)prop-2-enoylamino]propyl]-dimethylazanium
PubChem CID90891358
Molecular FormulaC17H27N2O2+
Molecular Weight291.42 g/mol
Exact Mass291.21
IUPAC Nameethyl-[3-[3-(4-methoxyphenyl)prop-2-enoylamino]propyl]-dimethylazanium
SMILESCC[N+](C)(C)CCCNC(=O)C=Cc1ccc(OC)cc1
InChIInChI=1S/C17H26N2O2/c1-5-19(2,3)14-6-13-18-17(20)12-9-15-7-10-16(21-4)11-8-15/h7-12H,5-6,13-14H2,1-4H3/p+1
InChIKeyAZSOKPQBLLPQSH-UHFFFAOYSA-O
XLogP2.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

Analyze ethyl-[3-[3-(4-methoxyphenyl)prop-2-enoylamino]propyl]-dimethylazanium with MolForge

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Related Compounds

3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-[2-[2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium
CID 22141787
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-[2-[2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium dichloride
CID 22141786
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
3-(4-methoxyphenyl)-N-nonylprop-2-enamide
CID 4278604
4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 24705756
(E)-N-(2-chloroethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6434079
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 2097972
3-(4-methoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 3985990
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
(E)-N-(4-azidobutyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 106386697
tert-butyl N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]carbamate
CID 165340759
2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetic acid
CID 3401706

Frequently Asked Questions

What is the IUPAC name of ethyl-[3-[3-(4-methoxyphenyl)prop-2-enoylamino]propyl]-dimethylazanium?
The IUPAC name of ethyl-[3-[3-(4-methoxyphenyl)prop-2-enoylamino]propyl]-dimethylazanium (CID 90891358) is ethyl-[3-[3-(4-methoxyphenyl)prop-2-enoylamino]propyl]-dimethylazanium.
What is the SMILES notation for ethyl-[3-[3-(4-methoxyphenyl)prop-2-enoylamino]propyl]-dimethylazanium?
The canonical SMILES for ethyl-[3-[3-(4-methoxyphenyl)prop-2-enoylamino]propyl]-dimethylazanium is CC[N+](C)(C)CCCNC(=O)C=Cc1ccc(OC)cc1.
What is the InChIKey of ethyl-[3-[3-(4-methoxyphenyl)prop-2-enoylamino]propyl]-dimethylazanium?
The InChIKey is AZSOKPQBLLPQSH-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26N2O2/c1-5-19(2,3)14-6-13-18-17(20)12-9-15-7-10-16(21-4)11-8-15/h7-12H,5-6,13-14H2,1-4H3/p+1.
What are the key properties of ethyl-[3-[3-(4-methoxyphenyl)prop-2-enoylamino]propyl]-dimethylazanium?
ethyl-[3-[3-(4-methoxyphenyl)prop-2-enoylamino]propyl]-dimethylazanium has a molecular weight of 291.42 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[3-[3-(4-methoxyphenyl)prop-2-enoylamino]propyl]-dimethylazanium is sourced from PubChem (CID 90891358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).