3-[(4-but-1-enoxybenzoyl)amino]propyl-trimethylazanium

C17H27N2O2+ — CID 159909481

IUPAC3-[(4-but-1-enoxybenzoyl)amino]propyl-trimethylazanium
SMILESCCC=COc1ccc(C(=O)NCCC[N+](C)(C)C)cc1
InChIInChI=1S/C17H26N2O2/c1-5-6-14-21-16-10-8-15(9-11-16)17(20)18-12-7-13-19(2,3)4/h6,8-11,14H,5,7,12-13H2,1-4H3/p+1
InChIKeyQTQIZMDTYLUBHN-UHFFFAOYSA-O
MW291.42 g/mol
LogP2.82
Rot. Bonds8

About 3-[(4-but-1-enoxybenzoyl)amino]propyl-trimethylazanium

3-[(4-but-1-enoxybenzoyl)amino]propyl-trimethylazanium (PubChem CID 159909481) has the molecular formula C17H27N2O2+ and a molecular weight of 291.42 g/mol. Its IUPAC name is 3-[(4-but-1-enoxybenzoyl)amino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[(4-but-1-enoxybenzoyl)amino]propyl-trimethylazanium
PubChem CID159909481
Molecular FormulaC17H27N2O2+
Molecular Weight291.42 g/mol
Exact Mass291.21
IUPAC Name3-[(4-but-1-enoxybenzoyl)amino]propyl-trimethylazanium
SMILESCCC=COc1ccc(C(=O)NCCC[N+](C)(C)C)cc1
InChIInChI=1S/C17H26N2O2/c1-5-6-14-21-16-10-8-15(9-11-16)17(20)18-12-7-13-19(2,3)4/h6,8-11,14H,5,7,12-13H2,1-4H3/p+1
InChIKeyQTQIZMDTYLUBHN-UHFFFAOYSA-O
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-octadecyl-4-[4-(octadecylcarbamoyl)phenoxy]benzamide
CID 44665422
4-methoxy-N-pentylbenzamide
CID 3113360
[4-(ethylcarbamoyl)phenyl] formate
CID 165120828
4-methoxy-N-nonylbenzamide
CID 3557385
N-hexyl-4-methoxy(11C)benzamide
CID 177422178
N-butyl-4-propoxybenzamide
CID 17142951
4-butoxy-N-hexadecylbenzamide
CID 4936106
3-[[6-(hydroxyiminomethyl)-1-methylpyridin-1-ium-3-carbonyl]amino]propyl-trimethylazanium
CID 135416210
diethyl-[2-[(4-methoxybenzoyl)amino]ethyl]-methylazanium iodide
CID 71505918
(4-ethylphenyl)methyl-dimethyl-[3-[[4-[5-(trimethylazaniumyl)pentanoyl]benzoyl]amino]propyl]azanium
CID 158146250
[4-(pentylcarbamoyl)phenyl] acetate
CID 3357255
N-decyl-4-ethoxybenzamide
CID 4123784

Frequently Asked Questions

What is the IUPAC name of 3-[(4-but-1-enoxybenzoyl)amino]propyl-trimethylazanium?
The IUPAC name of 3-[(4-but-1-enoxybenzoyl)amino]propyl-trimethylazanium (CID 159909481) is 3-[(4-but-1-enoxybenzoyl)amino]propyl-trimethylazanium.
What is the SMILES notation for 3-[(4-but-1-enoxybenzoyl)amino]propyl-trimethylazanium?
The canonical SMILES for 3-[(4-but-1-enoxybenzoyl)amino]propyl-trimethylazanium is CCC=COc1ccc(C(=O)NCCC[N+](C)(C)C)cc1.
What is the InChIKey of 3-[(4-but-1-enoxybenzoyl)amino]propyl-trimethylazanium?
The InChIKey is QTQIZMDTYLUBHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26N2O2/c1-5-6-14-21-16-10-8-15(9-11-16)17(20)18-12-7-13-19(2,3)4/h6,8-11,14H,5,7,12-13H2,1-4H3/p+1.
What are the key properties of 3-[(4-but-1-enoxybenzoyl)amino]propyl-trimethylazanium?
3-[(4-but-1-enoxybenzoyl)amino]propyl-trimethylazanium has a molecular weight of 291.42 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-but-1-enoxybenzoyl)amino]propyl-trimethylazanium is sourced from PubChem (CID 159909481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).