2-(azetidin-3-ylidene)-N-[1-(2-bromophenyl)ethyl]-N-propylpropanamide

C17H23BrN2O — CID 116676511

IUPAC2-(azetidin-3-ylidene)-N-[1-(2-bromophenyl)ethyl]-N-propylpropanamide
SMILESCCCN(C(=O)C(C)=C1CNC1)C(C)c1ccccc1Br
InChIInChI=1S/C17H23BrN2O/c1-4-9-20(17(21)12(2)14-10-19-11-14)13(3)15-7-5-6-8-16(15)18/h5-8,13,19H,4,9-11H2,1-3H3
InChIKeyNVIRYBNQMBNGCN-UHFFFAOYSA-N
MW351.29 g/mol
LogP3.67
Rot. Bonds5

About 2-(azetidin-3-ylidene)-N-[1-(2-bromophenyl)ethyl]-N-propylpropanamide

2-(azetidin-3-ylidene)-N-[1-(2-bromophenyl)ethyl]-N-propylpropanamide (PubChem CID 116676511) has the molecular formula C17H23BrN2O and a molecular weight of 351.29 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-N-[1-(2-bromophenyl)ethyl]-N-propylpropanamide.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-N-[1-(2-bromophenyl)ethyl]-N-propylpropanamide
PubChem CID116676511
Molecular FormulaC17H23BrN2O
Molecular Weight351.29 g/mol
Exact Mass350.10
IUPAC Name2-(azetidin-3-ylidene)-N-[1-(2-bromophenyl)ethyl]-N-propylpropanamide
SMILESCCCN(C(=O)C(C)=C1CNC1)C(C)c1ccccc1Br
InChIInChI=1S/C17H23BrN2O/c1-4-9-20(17(21)12(2)14-10-19-11-14)13(3)15-7-5-6-8-16(15)18/h5-8,13,19H,4,9-11H2,1-3H3
InChIKeyNVIRYBNQMBNGCN-UHFFFAOYSA-N
XLogP3.67
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-bromophenyl)ethyl]-N-propylacetamide
CID 60778873
2-bromo-N-[1-(2-bromophenyl)ethyl]-2-methyl-N-propylpropanamide
CID 114328209
N-[1-(2-bromophenyl)ethyl]-4-methyl-N-propylpyrrolidine-3-carboxamide
CID 63716493
2-amino-N-[1-(2-bromophenyl)ethyl]-N-propylcyclopropane-1-carboxamide
CID 55035536
N-[1-(2-bromophenyl)ethyl]-N-propyl-1H-pyrazole-4-carboxamide
CID 60958671
N-[1-(2-bromophenyl)ethyl]-2-methyl-2-(methylamino)-N-propylpropanamide
CID 62845983
N-[1-(2-bromophenyl)ethyl]-3-methylsulfonyl-N-propylpropanamide
CID 87025496
N-[(1R)-1-(2-bromophenyl)ethyl]-6-methyl-N-propylpyridine-3-carboxamide
CID 52633198
N-[1-(2-bromophenyl)ethyl]-2-(cyclopropylmethylamino)-N-propylacetamide
CID 60946925
4-(acetamidomethyl)-N-[1-(2-bromophenyl)ethyl]-N-propylbenzamide
CID 55750869
2-[1-(2-bromophenyl)ethyl-propylamino]-N-ethylacetamide
CID 60505772
1-[(1R)-1-(2-bromophenyl)ethyl]-3-(2-methoxyphenyl)-1-propylurea
CID 51954766

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylidene)-N-[1-(2-bromophenyl)ethyl]-N-propylpropanamide?
The IUPAC name of 2-(azetidin-3-ylidene)-N-[1-(2-bromophenyl)ethyl]-N-propylpropanamide (CID 116676511) is 2-(azetidin-3-ylidene)-N-[1-(2-bromophenyl)ethyl]-N-propylpropanamide.
What is the SMILES notation for 2-(azetidin-3-ylidene)-N-[1-(2-bromophenyl)ethyl]-N-propylpropanamide?
The canonical SMILES for 2-(azetidin-3-ylidene)-N-[1-(2-bromophenyl)ethyl]-N-propylpropanamide is CCCN(C(=O)C(C)=C1CNC1)C(C)c1ccccc1Br.
What is the InChIKey of 2-(azetidin-3-ylidene)-N-[1-(2-bromophenyl)ethyl]-N-propylpropanamide?
The InChIKey is NVIRYBNQMBNGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O/c1-4-9-20(17(21)12(2)14-10-19-11-14)13(3)15-7-5-6-8-16(15)18/h5-8,13,19H,4,9-11H2,1-3H3.
What are the key properties of 2-(azetidin-3-ylidene)-N-[1-(2-bromophenyl)ethyl]-N-propylpropanamide?
2-(azetidin-3-ylidene)-N-[1-(2-bromophenyl)ethyl]-N-propylpropanamide has a molecular weight of 351.29 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylidene)-N-[1-(2-bromophenyl)ethyl]-N-propylpropanamide is sourced from PubChem (CID 116676511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).